Canonical Smiles : Cc1(C2Ccc3(C(C2(Ccc1O)C)Ccc4C3(Ccc5(C4C(Cc5)C(C)(C)O)C)C)C)C
Inchi Key : Ydnydubbaztltq-Livjdeljsa-N
IUPAC : (1R,3Ar,5Ar,5Br,7Ar,9S,11Ar,11Br,13Ar,13Bs)-1-(2-Hydroxypropan-2-Yl)-3A,5A,5B,8,8,11A-Hexamethyl-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-Hexadecahydrocyclopenta[A]Chrysen-9-Ol
Pubchem ID : 10003607
Smiles : CC(C)(O)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.4
Volume : 502.234
Density : 0.885
nHA : 2
nHD : 2
nRot : 1
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 25
Flexibility : 0.04
Stereo Centers : 10
TPSA : 40.46
logS : -4.085
logP: 6.424
logD7.4 : 5.111
ABSORPTION
Caco-2 Permeability : -4.944
MDCK Permeability : 0.00000840323
Pgp-inhibitor : 0.208
Pgp-substrate : 0
HIA : 0.018
F20% : 0.661
F30% : 0.925
DISTRIBUTION
PPB : 0.988539
VD : 1.288
BBB Penetration : 0.864
Fu : 0.0211056
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.415
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.304
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.413
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.411
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 4.747
Fsp : 1
MCE-18 : 105.3
NPscore : 2.96
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 : 0.024
H-HT : 0.148
DILI : 0.013
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0.789
Skin Sensitization : 0.262
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.029
Respiratory Toxicity : 0.891
Bioconcentration Factor : 3.258
IGC50 : 5.385
LC50FM : 6.665
LC50DM : 6.564
NR-AR : 0.001
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.473
NR-ER : 0.471
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.007
SR-ARE : 0.089
SR-ATAD5 : 0.001
SR-HSE : 0.031
SR-MMP : 0.84
SR-p53 : 0.001
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 : 11.726
t1/2 : 0.019
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