Canonical Smiles : CC1C2CCC3C2(CCC4C3C=CC5=CC(=O)CCC45C)CN1
Inchi Key : ZYGVZAGBRSNHAX-BDOTYWONSA-N
IUPAC : 3-dimethylamino-5-en-12α-hydroxyconanine
Pubchem ID :
Smiles : CC1NCC23CCC4C(=CC=C5CC(=O)CCC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 311.22
Volume : 340.867
Density : 0.913
nHA : 2
nHD : 1
nRot : 0
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 6
TPSA : 29.1
logS : -2.471
logP: 2.405
logD7.4 : 2.256
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.0000170849
Pgp-inhibitor : 0.99
Pgp-substrate : 0.013
HIA : 0.015
F20% : 0.004
F30% : 0.97
DISTRIBUTION
PPB : 0.467288
VD : 0.995
BBB Penetration : 0.852
Fu : 0.333591
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.912
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.074
CYP 2D6 inhibitor : 0.579
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.107
CYP 3A4 substrate : 0.829
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MEDICINAL CHEMISTRY
QED : 0.732
SAscore : 5.283
Fsp : 0.762
MCE-18 : 105.189
NPscore : 2.944
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.378
H-HT : 0.232
DILI : 0.046
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.623
FDAMDD : 0.901
Skin Sensitization : 0.131
Carcinogencity : 0.65
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.977
Bioconcentration Factor : 0.66
IGC50 : 3.36
LC50FM : 4.435
LC50DM : 4.123
NR-AR : 0.01
NR-AR-LBD: 0.007
NR-AhR : 0.04
NR-Aromatase : 0.003
NR-ER : 0.043
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.005
SR-ARE : 0.068
SR-ATAD5 : 0.012
SR-HSE : 0.151
SR-MMP : 0.322
SR-p53 : 0.071
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.834
t1/2 : 0.355
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