Canonical Smiles : CC(C)C(=C)CCC(C)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O
Inchi Key : MJRURUDEESYVHI-UJZFCZBUSA-N
IUPAC : (3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Pubchem ID : 21592340
Smiles : CC(C)C(=C)CCC(C)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.38
Volume : 520.177
Density : 0.874
nHA : 2
nHD : 2
nRot : 5
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 40.46
logS : -4.933
logP: 6.449
logD7.4 : 5.485
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000106806
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.24
F30% : 0.433
DISTRIBUTION
PPB : 0.971286
VD : 1.245
BBB Penetration : 0.534
Fu : 0.0249997
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.372
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.966
CYP 2C9 inhibitor : 0.127
CYP 2C9 substrate : 0.56
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.752
CYP 3A4 inhibitor : 0.482
CYP 3A4 substrate : 0.738
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MEDICINAL CHEMISTRY
QED : 0.423
SAscore : 5.07
Fsp : 0.806
MCE-18 : 81.321
NPscore : 3.47
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 : 0.381
H-HT : 0.306
DILI : 0.008
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.142
FDAMDD : 0.871
Skin Sensitization : 0.765
Carcinogencity : 0.105
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.913
Bioconcentration Factor : 3.433
IGC50 : 4.947
LC50FM : 6.016
LC50DM : 5.966
NR-AR : 0.012
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.355
NR-ER : 0.361
NR-ER-LBD : 0.91
NR-PPAR-gamma : 0.116
SR-ARE : 0.405
SR-ATAD5 : 0.003
SR-HSE : 0.076
SR-MMP : 0.957
SR-p53 : 0.196
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 : 12.446
t1/2 : 0.014
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