Canonical Smiles : C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Inchi Key : LUKBXSAWLPMMSZ-OWOJBTEDSA-N
IUPAC : 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Pubchem ID : 445154
Smiles : Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.08
Volume : 241.503
Density : 0.944
nHA : 3
nHD : 3
nRot : 2
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 0
TPSA : 60.69
logS : -2.273
logP: 2.994
logD7.4 : 3.363
ABSORPTION
Caco-2 Permeability : -4.916
MDCK Permeability : 0.0000143491
Pgp-inhibitor : 0.455
Pgp-substrate : 0.102
HIA : 0.012
F20% : 0.264
F30% : 0.055
DISTRIBUTION
PPB : 0.972684
VD : 0.822
BBB Penetration : 0.032
Fu : 0.0262024
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.229
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.356
CYP 2C9 substrate : 0.957
CYP 2D6 inhibitor : 0.629
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.943
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.692
SAscore : 2.112
Fsp : 0
MCE-18 : 11
NPscore : 0.754
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.109
H-HT : 0.374
DILI : 0.032
AMES Toxicity : 0.076
Rat Oral Acute Toxicity : 0.451
FDAMDD : 0.549
Skin Sensitization : 0.959
Carcinogencity : 0.287
Eye Corrosion : 0.047
Eye Irritation : 0.97
Respiratory Toxicity : 0.405
Bioconcentration Factor : 0.885
IGC50 : 3.993
LC50FM : 4.334
LC50DM : 4.883
NR-AR : 0.868
NR-AR-LBD: 0.545
NR-AhR : 0.941
NR-Aromatase : 0.413
NR-ER : 0.991
NR-ER-LBD : 0.995
NR-PPAR-gamma : 0.004
SR-ARE : 0.949
SR-ATAD5 : 0.922
SR-HSE : 0.82
SR-MMP : 0.991
SR-p53 : 0.902
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.661
t1/2 : 0.924
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