Canonical Smiles : CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
Inchi Key : LVLLALCJVJNGQQ-SEODYNFXSA-N
IUPAC : (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Pubchem ID : 5288149
Smiles : C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC=CC(O)(CC)CC)CC(O)CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 514.955
Density : 0.882
nHA : 3
nHD : 3
nRot : 7
nRing : 3
Max Ring : 9
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 6
TPSA : 60.69
logS : -4.785
logP: 4.568
logD7.4 : 4.048
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.0000123359
Pgp-inhibitor : 0.996
Pgp-substrate : 0.006
HIA : 0.096
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.963579
VD : 1.803
BBB Penetration : 0.798
Fu : 0.0213058
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.868
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.257
CYP 2D6 inhibitor : 0.644
CYP 2D6 substrate : 0.63
CYP 3A4 inhibitor : 0.295
CYP 3A4 substrate : 0.762
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.968
Fsp : 0.667
MCE-18 : 57.04
NPscore : 2.567
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.742
H-HT : 0.262
DILI : 0.017
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.596
FDAMDD : 0.96
Skin Sensitization : 0.945
Carcinogencity : 0.428
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.958
Bioconcentration Factor : 1.973
IGC50 : 4.791
LC50FM : 6.407
LC50DM : 6.169
NR-AR : 0.047
NR-AR-LBD: 0.005
NR-AhR : 0.003
NR-Aromatase : 0.023
NR-ER : 0.054
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.91
SR-ATAD5 : 0.006
SR-HSE : 0.752
SR-MMP : 0.947
SR-p53 : 0.842
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.792
t1/2 : 0.066
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