Canonical Smiles : CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Inchi Key : MBZYKEVPFYHDOH-BQNIITSRSA-N
IUPAC : (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 440560
Smiles : CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.4
Volume : 499.364
Density : 0.858
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 7
TPSA : 20.23
logS : -6.016
logP: 7.809
logD7.4 : 6.069
ABSORPTION
Caco-2 Permeability : -4.91
MDCK Permeability : 0.00000778193
Pgp-inhibitor : 0.848
Pgp-substrate : 0
HIA : 0.007
F20% : 0.701
F30% : 0.917
DISTRIBUTION
PPB : 0.971912
VD : 2.547
BBB Penetration : 0.257
Fu : 0.0123333
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.467
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.977
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.305
CYP 3A4 inhibitor : 0.304
CYP 3A4 substrate : 0.702
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MEDICINAL CHEMISTRY
QED : 0.435
SAscore : 4.455
Fsp : 0.933
MCE-18 : 78.034
NPscore : 2.996
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 : 0.01
H-HT : 0.121
DILI : 0.034
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.676
Skin Sensitization : 0.29
Carcinogencity : 0.012
Eye Corrosion : 0.004
Eye Irritation : 0.264
Respiratory Toxicity : 0.85
Bioconcentration Factor : 2.955
IGC50 : 5.233
LC50FM : 6.233
LC50DM : 6.152
NR-AR : 0.017
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.409
NR-ER : 0.299
NR-ER-LBD : 0.862
NR-PPAR-gamma : 0.245
SR-ARE : 0.236
SR-ATAD5 : 0.001
SR-HSE : 0.044
SR-MMP : 0.803
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 : 12.933
t1/2 : 0.007
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