Canonical Smiles : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
Inchi Key : MQYXUWHLBZFQQO-HQBMYVNCSA-N
IUPAC : (5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Pubchem ID : 16219576
Smiles : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 1
nRing : 5
Max Ring : 21
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 10
TPSA : 20.23
logS : -6.199
logP: 7.291
logD7.4 : 5.516
ABSORPTION
Caco-2 Permeability : -5.02
MDCK Permeability : 0.00000777891
Pgp-inhibitor : 0.208
Pgp-substrate : 0
HIA : 0.008
F20% : 0.471
F30% : 0.917
DISTRIBUTION
PPB : 0.988022
VD : 1.731
BBB Penetration : 0.792
Fu : 0.0221092
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.54
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.308
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.875
CYP 3A4 inhibitor : 0.154
CYP 3A4 substrate : 0.587
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 4.663
Fsp : 0.933
MCE-18 : 100.793
NPscore : 3.054
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 : 0.034
H-HT : 0.191
DILI : 0.018
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.195
FDAMDD : 0.845
Skin Sensitization : 0.283
Carcinogencity : 0.009
Eye Corrosion : 0.003
Eye Irritation : 0.1
Respiratory Toxicity : 0.8
Bioconcentration Factor : 2.985
IGC50 : 5.481
LC50FM : 6.898
LC50DM : 6.974
NR-AR : 0.002
NR-AR-LBD: 0.014
NR-AhR : 0
NR-Aromatase : 0.406
NR-ER : 0.298
NR-ER-LBD : 0.861
NR-PPAR-gamma : 0.009
SR-ARE : 0.099
SR-ATAD5 : 0.002
SR-HSE : 0.069
SR-MMP : 0.817
SR-p53 : 0.004
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 : 17.929
t1/2 : 0.01
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