Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : JZVFJDZBLUFKCA-FXIAWGAOSA-N
IUPAC : (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5281331
Smiles : CCC(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -7.098
logP: 7.231
logD7.4 : 6.24
ABSORPTION
Caco-2 Permeability : -4.615
MDCK Permeability : 0.00000799546
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.011
F20% : 0.034
F30% : 0.387
DISTRIBUTION
PPB : 0.989631
VD : 1.585
BBB Penetration : 0.883
Fu : 0.0114836
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.599
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.927
CYP 2C9 inhibitor : 0.126
CYP 2C9 substrate : 0.105
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.64
CYP 3A4 inhibitor : 0.469
CYP 3A4 substrate : 0.736
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 4.733
Fsp : 0.862
MCE-18 : 69
NPscore : 2.85
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 : 0.004
H-HT : 0.007
DILI : 0.018
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.637
Skin Sensitization : 0.015
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.595
Bioconcentration Factor : 3.475
IGC50 : 5.445
LC50FM : 6.54
LC50DM : 6.744
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.358
NR-ER-LBD : 0.881
NR-PPAR-gamma : 0.007
SR-ARE : 0.063
SR-ATAD5 : 0.001
SR-HSE : 0.062
SR-MMP : 0.951
SR-p53 : 0.007
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 : 16.356
t1/2 : 0.01
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