Canonical Smiles : CC=C(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C(C)C
Inchi Key : MPTIJFTWLPEOOP-JUVNTQDTSA-N
IUPAC : (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 101614269
Smiles : CC=C(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 20.23
logS : -6.792
logP: 7.366
logD7.4 : 6.258
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.00000815821
Pgp-inhibitor : 0.958
Pgp-substrate : 0
HIA : 0.004
F20% : 0.838
F30% : 0.857
DISTRIBUTION
PPB : 0.96742
VD : 3.915
BBB Penetration : 0.484
Fu : 0.0129097
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.497
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.958
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.638
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.207
CYP 3A4 substrate : 0.74
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 4.787
Fsp : 0.867
MCE-18 : 71
NPscore : 3.291
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 : 0.081
DILI : 0.605
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.506
Skin Sensitization : 0.011
Carcinogencity : 0.03
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.521
Bioconcentration Factor : 3.205
IGC50 : 5.102
LC50FM : 6.463
LC50DM : 6.268
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.024
NR-ER : 0.322
NR-ER-LBD : 0.922
NR-PPAR-gamma : 0.012
SR-ARE : 0.073
SR-ATAD5 : 0.001
SR-HSE : 0.076
SR-MMP : 0.747
SR-p53 : 0.011
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 : 12.164
t1/2 : 0.009
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