Canonical Smiles : COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O
Inchi Key : FWDXZNKYDTXGOT-GQCTYLIASA-N
IUPAC : (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Pubchem ID : 5281775
Smiles : COc1cc(CC=CCC(=O)CCc2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.16
Volume : 377.519
Density : 0.943
nHA : 5
nHD : 2
nRot : 9
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.643
Stereo Centers : 0
TPSA : 75.99
logS : -3.45
logP: 2.689
logD7.4 : 2.941
ABSORPTION
Caco-2 Permeability : -4.758
MDCK Permeability : 0.0000207427
Pgp-inhibitor : 0.303
Pgp-substrate : 0.008
HIA : 0.012
F20% : 0.033
F30% : 0.04
DISTRIBUTION
PPB : 0.979698
VD : 0.584
BBB Penetration : 0.085
Fu : 0.0174207
METABOLISM
CYP 1A2 inhibitor : 0.874
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.889
CYP 2C19 substrate : 0.122
CYP 2C9 inhibitor : 0.862
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.909
CYP 2D6 substrate : 0.936
CYP 3A4 inhibitor : 0.867
CYP 3A4 substrate : 0.304
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 2.457
Fsp : 0.286
MCE-18 : 13
NPscore : 1.089
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.195
DILI : 0.125
AMES Toxicity : 0.084
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.477
Skin Sensitization : 0.287
Carcinogencity : 0.754
Eye Corrosion : 0.004
Eye Irritation : 0.447
Respiratory Toxicity : 0.131
Bioconcentration Factor : 1.002
IGC50 : 4.391
LC50FM : 4.293
LC50DM : 5.885
NR-AR : 0.093
NR-AR-LBD: 0.292
NR-AhR : 0.655
NR-Aromatase : 0.176
NR-ER : 0.622
NR-ER-LBD : 0.245
NR-PPAR-gamma : 0.903
SR-ARE : 0.567
SR-ATAD5 : 0.236
SR-HSE : 0.659
SR-MMP : 0.678
SR-p53 : 0.326
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.802
t1/2 : 0.941
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