Canonical Smiles : C1=Cc(=C(C=C1O)O)C=Cc2=Cc(=Cc(=C2)O)O
Inchi Key : Pdhaojshsjqano-Owojbtedsa-N
IUPAC : 4-[(E)-2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,3-Diol
Pubchem ID : 5281717
Smiles : Oc1cc(O)cc(C=Cc2ccc(O)cc2O)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 : -2.181
logP: 2.725
logD7.4 : 3.156
ABSORPTION
Caco-2 Permeability : -5.077
MDCK Permeability : 0.0000129164
Pgp-inhibitor : 0.215
Pgp-substrate : 0.069
HIA : 0.013
F20% : 0.893
F30% : 0.614
DISTRIBUTION
PPB : 0.97352
VD : 0.636
BBB Penetration : 0.021
Fu : 0.0234429
METABOLISM
CYP 1A2 inhibitor : 0.948
CYP 1A2 substrate : 0.294
CYP 2C19 inhibitor : 0.127
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.39
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.582
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.899
CYP 3A4 substrate : 0.117
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MEDICINAL CHEMISTRY
QED : 0.612
SAscore : 2.399
Fsp : 0
MCE-18 : 12
NPscore : 1.006
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 : 0.075
H-HT : 0.395
DILI : 0.031
AMES Toxicity : 0.194
Rat Oral Acute Toxicity : 0.539
FDAMDD : 0.815
Skin Sensitization : 0.961
Carcinogencity : 0.22
Eye Corrosion : 0.08
Eye Irritation : 0.94
Respiratory Toxicity : 0.31
Bioconcentration Factor : 0.841
IGC50 : 3.755
LC50FM : 4.34
LC50DM : 4.983
NR-AR : 0.882
NR-AR-LBD: 0.771
NR-AhR : 0.98
NR-Aromatase : 0.549
NR-ER : 0.99
NR-ER-LBD : 0.998
NR-PPAR-gamma : 0.025
SR-ARE : 0.926
SR-ATAD5 : 0.834
SR-HSE : 0.914
SR-MMP : 0.994
SR-p53 : 0.901
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 : 15.743
t1/2 : 0.923
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