Canonical Smiles : CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Inchi Key : CAHGCLMLTWQZNJ-BQNIITSRSA-N
IUPAC : (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 246983
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 7
TPSA : 20.23
logS : -5.68
logP: 7.72
logD7.4 : 5.663
ABSORPTION
Caco-2 Permeability : -4.869
MDCK Permeability : 0.00000844999
Pgp-inhibitor : 0.37
Pgp-substrate : 0
HIA : 0.009
F20% : 0.922
F30% : 0.938
DISTRIBUTION
PPB : 0.974479
VD : 3.649
BBB Penetration : 0.118
Fu : 0.0125437
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.479
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.974
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.613
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.53
CYP 3A4 inhibitor : 0.373
CYP 3A4 substrate : 0.674
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MEDICINAL CHEMISTRY
QED : 0.447
SAscore : 4.582
Fsp : 0.867
MCE-18 : 78.607
NPscore : 3.42
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.304
DILI : 0.026
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.734
Skin Sensitization : 0.202
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.177
Respiratory Toxicity : 0.767
Bioconcentration Factor : 3.197
IGC50 : 5.059
LC50FM : 6.439
LC50DM : 6.363
NR-AR : 0.02
NR-AR-LBD: 0.015
NR-AhR : 0
NR-Aromatase : 0.357
NR-ER : 0.255
NR-ER-LBD : 0.904
NR-PPAR-gamma : 0.451
SR-ARE : 0.294
SR-ATAD5 : 0.002
SR-HSE : 0.071
SR-MMP : 0.82
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.01
t1/2 : 0.006
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