Canonical Smiles : C1=Cc(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Inchi Key : Wbefuvayfsouea-Pqmhyqbvsa-N
IUPAC : (2Z)-2-[(3,4-Dihydroxyphenyl)Methylidene]-4,6-Dihydroxy-1-Benzofuran-3-One
Pubchem ID : 5281220
Smiles : O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.05
Volume : 273.977
Density : 1.044
nHA : 6
nHD : 4
nRot : 1
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 107.22
logS : -3.404
logP: 2.322
logD7.4 : 2.143
ABSORPTION
Caco-2 Permeability : -5.375
MDCK Permeability : 0.0000162895
Pgp-inhibitor : 0.009
Pgp-substrate : 0.004
HIA : 0.02
F20% : 0.994
F30% : 0.637
DISTRIBUTION
PPB : 0.987226
VD : 0.506
BBB Penetration : 0.02
Fu : 0.019486
METABOLISM
CYP 1A2 inhibitor : 0.951
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.109
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.592
CYP 2C9 substrate : 0.526
CYP 2D6 inhibitor : 0.27
CYP 2D6 substrate : 0.219
CYP 3A4 inhibitor : 0.653
CYP 3A4 substrate : 0.115
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MEDICINAL CHEMISTRY
QED : 0.472
SAscore : 2.576
Fsp : 0
MCE-18 : 36
NPscore : 1.028
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.366
DILI : 0.882
AMES Toxicity : 0.785
Rat Oral Acute Toxicity : 0.842
FDAMDD : 0.945
Skin Sensitization : 0.936
Carcinogencity : 0.6
Eye Corrosion : 0.005
Eye Irritation : 0.957
Respiratory Toxicity : 0.203
Bioconcentration Factor : 0.851
IGC50 : 4.493
LC50FM : 5.164
LC50DM : 5.362
NR-AR : 0.412
NR-AR-LBD: 0.147
NR-AhR : 0.968
NR-Aromatase : 0.743
NR-ER : 0.964
NR-ER-LBD : 0.991
NR-PPAR-gamma : 0.648
SR-ARE : 0.884
SR-ATAD5 : 0.454
SR-HSE : 0.879
SR-MMP : 0.988
SR-p53 : 0.854
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.387
t1/2 : 0.9
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