Operations with this Structure (NSC 107430):
Structure Retrieval: Format: Fields: 
3D Strip H   File Name: NSC Name
Visualization: Format:
External Services: Format:
Structure Data:
NSC Number:107430 Date:2009-02-16 13:05
File Record:82831 CAS Number:39188-58-4
Formula:C19H27NO Weight:285.4284 gr/mol
Complexity:397.5 Anti-HIV Screening: No data available
Druglikeness(std):
Druglikeness(neg):
WDI Record: 		Is drug
Is drug
Yes 		logP(KOW):
logP(exp):
logP(ACD):		 5.03
No data
No data
H-Bond Acceptors:
H-Bond Donors:		 2
1 		Available on DTP Plates: No
# Rotatable Bonds: (CACTVS) 2 WLN: No data
Stereochemistry Potential
R/S atoms and E/Z bonds		 Yes Yeast Screen Level 0
# Catalyst Conformers:
(0 if Catalyst could not handle structure)		12 Matched Conformer: None
Composition:C 79.95% H 9.53% N 4.91% O 5.61%
SMILES:CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C(C)C
Names: Algopent (free base)
Fortalgesic
Fortral
Pentazocine (USAN)
Talwin
Commercial Availability: ACX, WDI
Commercial Database Keys: acx:137117, wdi:PENTAZOCI
Available Screening Data: No screen data available
Anti-HIV Screening: No data (EC50/IC50) available.
Cancer Screening Summary: No data (GI50/TGI/LC50) available.
PASS Predictions: 
Predicted Activity
Acetylcholine antagonist
Acetylcholine M3 receptor antagonist
Acetylcholinesterase inhibitor
Acute neurologic disorders treatment
Adrenergic transmitter uptake inhibitor
Aldosterone antagonist
5 Alpha reductase inhibitor
Anabolic
Analeptic
Analgesic
Analgesic, opioid
Androgen agonist
Androgen antagonist
Antiacne
Antiinfertility, female
Antiischemic
Antimycoplasmal
Antiosteoporotic
Antioxidant
Antiparkinsonian
Antipruritic
Antitussive
Antitussive, narcotic
Arrhythmogenic
Cardiovascular analeptic
Chemopreventive
CNS active muscle relaxant
Cocain dependency treatment
Cognition disorders treatment
Contraceptive
Dermatologic
Dopamine agonist
Dopamine autoreceptor agonist
Dopamine D1 agonist
Dopamine D1 antagonist
Dopamine D2 agonist
Dopamine uptake inhibitor
Estrogen agonist
Estrogen antagonist
Estrone sulfatase inhibitor
Glucocorticoid antagonist
Glutamate receptor antagonist
Gynecological disorders treatment
Hair growth promoter
Hestagen antagonist
Histamine release stimulant
5 Hydroxytryptamine release stimulant
Immunomodulator
Immunosuppressant
Irritable Bowel syndrome therapy
Lipid peroxidase inhibitor
Lymphocytopoiesis inhibitor
Male reproductive disfunction treatment
MAO inhibitor
Miotic
Muscle relaxant
Narcotic antagonist
NMDA receptor antagonist
Nootropic
Opioid agonist
Opioid antagonist
Opioid delta receptor agonist
Opioid mu receptor agonist
Opioid partial agonist
2,3-Oxidosqualene-lanosterol cyclase inhibitor
Oxytocin agonist
Phospholipase C inhibitor
Phospholipase inhibitor
Postcoital contraceptive
Progesterone antagonist
Prolactin inhibitor
Prolactin secretion inhibitor
Prostate disorders treatment
Psychosexual dysfunction treatment
Respiratory analeptic
Rhinitis treatment
Sigma receptor antagonist
Spasmogenic
Spasmolytic
Spasmolytic, Papaverin-like
Topoisomerase II inhibitor
Topoisomerase inhibitor
Treponemicidal

p(active)
0.167
0.222
0.204
0.549
0.401
0.220
0.101
0.158
0.220
0.851
0.761
0.085
0.135
0.107
0.258
0.430
0.151
0.255
0.233
0.516
0.437
0.219
0.393
0.777
0.605
0.348
0.212
0.571
0.399
0.353
0.240
0.311
0.072
0.079
0.214
0.160
0.258
0.105
0.134
0.199
0.097
0.193
0.545
0.182
0.293
0.493
0.528
0.268
0.305
0.431
0.445
0.179
0.376
0.369
0.204
0.211
0.617
0.256
0.289
0.180
0.822
0.175
0.379
0.426
0.364
0.227
0.393
0.167
0.177
0.043
0.391
0.410
0.213
0.700
0.276
0.331
0.148
0.259
0.397
0.228
0.585
0.141
0.139

p(inactive)
0.133
0.073
0.041
0.026
0.112
0.037
0.036
0.069
0.170
0.006
0.004
0.044
0.067
0.089
0.020
0.187
0.072
0.115
0.084
0.030
0.168
0.119
0.023
0.043
0.068
0.315
0.196
0.007
0.071
0.040
0.220
0.013
0.033
0.016
0.036
0.013
0.025
0.037
0.042
0.026
0.053
0.032
0.007
0.068
0.156
0.042
0.029
0.256
0.176
0.055
0.021
0.062
0.230
0.029
0.185
0.186
0.006
0.015
0.275
0.016
0.002
0.008
0.017
0.007
0.038
0.168
0.224
0.158
0.042
0.032
0.023
0.007
0.053
0.018
0.149
0.263
0.075
0.144
0.075
0.144
0.029
0.137
0.129

 Enhanced NCI database browser V2 by W. D. Ihlenfeldt