Canonical Smiles : Cc(C)C(C)Ccc(C)C1Ccc2C1(Ccc3C2Cc=C4C3(Ccc(C4)O)C)C
Inchi Key : Sgnbvlswzmbqth-Zruuvfclsa-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-Dimethylheptan-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 5283637
Smiles : CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.37
Volume : 464.772
Density : 0.861
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 9
TPSA : 20.23
logS : -7.006
logP: 7.308
logD7.4 : 6.163
ABSORPTION
Caco-2 Permeability : -4.74
MDCK Permeability : 0.0000089138
Pgp-inhibitor : 0.377
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.013
F30% : 0.243
DISTRIBUTION
PPB : 0.986758
VD : 1.842
BBB Penetration : 0.854
Fu : 0.0178981
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.523
CYP 2C19 inhibitor : 0.071
CYP 2C19 substrate : 0.957
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.216
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.445
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.769
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 4.35
Fsp : 0.929
MCE-18 : 69
NPscore : 2.676
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 : 0.04
H-HT : 0.193
DILI : 0.281
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.645
Skin Sensitization : 0.176
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.502
Bioconcentration Factor : 3.141
IGC50 : 4.855
LC50FM : 4.972
LC50DM : 5.897
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.012
NR-ER : 0.397
NR-ER-LBD : 0.933
NR-PPAR-gamma : 0.008
SR-ARE : 0.123
SR-ATAD5 : 0.001
SR-HSE : 0.046
SR-MMP : 0.89
SR-p53 : 0.014
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 : 17.948
t1/2 : 0.015
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