Canonical Smiles : CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C
Inchi Key : KKBYMJHRFVZUIQ-SAGQAIRCSA-N
IUPAC : [(5R,6R,7S,9R,10R,13S,17R)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-yl] acetate
Pubchem ID : 177086
Smiles : CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.27
Volume : 480.831
Density : 0.945
nHA : 5
nHD : 1
nRot : 3
nRing : 5
Max Ring : 17
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 8
TPSA : 76.74
logS : -4.786
logP: 3.865
logD7.4 : 3.952
ABSORPTION
Caco-2 Permeability : -4.912
MDCK Permeability : 0.0000205588
Pgp-inhibitor : 0.987
Pgp-substrate : 0.003
HIA : 0.027
F20% : 0.021
F30% : 0.941
DISTRIBUTION
PPB : 0.9372
VD : 1.552
BBB Penetration : 0.938
Fu : 0.0757392
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.37
CYP 2C19 inhibitor : 0.117
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.297
CYP 2C9 substrate : 0.4
CYP 2D6 inhibitor : 0.162
CYP 2D6 substrate : 0.388
CYP 3A4 inhibitor : 0.546
CYP 3A4 substrate : 0.455
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MEDICINAL CHEMISTRY
QED : 0.476
SAscore : 4.951
Fsp : 0.714
MCE-18 : 129
NPscore : 3.49
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.18
DILI : 0.121
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.976
FDAMDD : 0.909
Skin Sensitization : 0.009
Carcinogencity : 0.64
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.983
Bioconcentration Factor : 1.931
IGC50 : 4.357
LC50FM : 6.747
LC50DM : 6.309
NR-AR : 0.148
NR-AR-LBD: 0.018
NR-AhR : 0.006
NR-Aromatase : 0.788
NR-ER : 0.127
NR-ER-LBD : 0.433
NR-PPAR-gamma : 0.157
SR-ARE : 0.26
SR-ATAD5 : 0.052
SR-HSE : 0.068
SR-MMP : 0.847
SR-p53 : 0.07
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.972
t1/2 : 0.057
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