Canonical Smiles : C1=CC(=C(C(=C1)O)O)C=CC2=CC(=CC(=C2)O)O
Inchi Key : FYGGMKPYZVKINC-SNAWJCMRSA-N
IUPAC : 3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Pubchem ID : 102132636
Smiles : Oc1cc(O)cc(C=Cc2cccc(O)c2O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.07
Volume : 250.293
Density : 0.975
nHA : 4
nHD : 4
nRot : 2
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 0
TPSA : 80.92
logS : -2.053
logP: 2.793
logD7.4 : 2.807
ABSORPTION
Caco-2 Permeability : -5.11
MDCK Permeability : 0.0000135743
Pgp-inhibitor : 0.049
Pgp-substrate : 0.022
HIA : 0.016
F20% : 0.891
F30% : 0.41
DISTRIBUTION
PPB : 0.982004
VD : 0.537
BBB Penetration : 0.026
Fu : 0.0177314
METABOLISM
CYP 1A2 inhibitor : 0.889
CYP 1A2 substrate : 0.245
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.444
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.544
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.713
CYP 3A4 substrate : 0.122
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 2.404
Fsp : 0
MCE-18 : 12
NPscore : 0.913
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.366
DILI : 0.034
AMES Toxicity : 0.297
Rat Oral Acute Toxicity : 0.683
FDAMDD : 0.494
Skin Sensitization : 0.968
Carcinogencity : 0.297
Eye Corrosion : 0.054
Eye Irritation : 0.944
Respiratory Toxicity : 0.273
Bioconcentration Factor : 0.856
IGC50 : 3.959
LC50FM : 4.181
LC50DM : 4.957
NR-AR : 0.715
NR-AR-LBD: 0.71
NR-AhR : 0.971
NR-Aromatase : 0.477
NR-ER : 0.965
NR-ER-LBD : 0.988
NR-PPAR-gamma : 0.809
SR-ARE : 0.93
SR-ATAD5 : 0.686
SR-HSE : 0.925
SR-MMP : 0.99
SR-p53 : 0.923
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 16.442
t1/2 : 0.937
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