Canonical Smiles : Ccc(C=Cc(C)C1Ccc2C1(Ccc3C2=Cc=C4C3(Ccc(C4)O)C)C)C(C)C
Inchi Key : Oqmznamgehihnn-Cifihvimsa-N
IUPAC : (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,9,11,12,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 12303924
Smiles : CCC(C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.35
Volume : 476.795
Density : 0.861
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 : -6.881
logP: 6.569
logD7.4 : 6.021
ABSORPTION
Caco-2 Permeability : -4.766
MDCK Permeability : 0.0000075109
Pgp-inhibitor : 0.98
Pgp-substrate : 0.012
HIA : 0.006
F20% : 0.006
F30% : 0.585
DISTRIBUTION
PPB : 0.999501
VD : 1.565
BBB Penetration : 0.621
Fu : 0.013173
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.577
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.119
CYP 2C9 substrate : 0.083
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.301
CYP 3A4 inhibitor : 0.266
CYP 3A4 substrate : 0.917
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 4.712
Fsp : 0.793
MCE-18 : 67.5
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 : 0.026
H-HT : 0.01
DILI : 0.018
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.417
FDAMDD : 0.666
Skin Sensitization : 0.072
Carcinogencity : 0.053
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.903
Bioconcentration Factor : 3.332
IGC50 : 5.103
LC50FM : 6.076
LC50DM : 6.402
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.104
NR-ER-LBD : 0.625
NR-PPAR-gamma : 0.003
SR-ARE : 0.316
SR-ATAD5 : 0.001
SR-HSE : 0.187
SR-MMP : 0.963
SR-p53 : 0.02
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 : 13.668
t1/2 : 0.026
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