Canonical Smiles : CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
Inchi Key : RCXANGLYPFOYKX-XJJQXQETSA-N
IUPAC : 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-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-1-yl]ethanone
Pubchem ID : 490365
Smiles : CC(=O)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.37
Volume : 482.302
Density : 0.888
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 10
TPSA : 37.3
logS : -5.292
logP: 6.128
logD7.4 : 5.26
ABSORPTION
Caco-2 Permeability : -5.027
MDCK Permeability : 0.00000996435
Pgp-inhibitor : 0.321
Pgp-substrate : 0
HIA : 0.011
F20% : 0.413
F30% : 0.973
DISTRIBUTION
PPB : 0.991859
VD : 1.453
BBB Penetration : 0.928
Fu : 0.0204751
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.638
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.966
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.405
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.86
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.603
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 4.646
Fsp : 0.966
MCE-18 : 101.263
NPscore : 2.909
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 : 0.021
H-HT : 0.281
DILI : 0.041
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.389
FDAMDD : 0.823
Skin Sensitization : 0.562
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.095
Respiratory Toxicity : 0.962
Bioconcentration Factor : 3.384
IGC50 : 5.428
LC50FM : 6.941
LC50DM : 6.731
NR-AR : 0.004
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.382
NR-ER : 0.48
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.014
SR-ARE : 0.123
SR-ATAD5 : 0.003
SR-HSE : 0.053
SR-MMP : 0.855
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
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 : 22.968
t1/2 : 0.027
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