Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Inchi Key : REFJWTPEDVJJIY-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Pubchem ID : 5280343
Smiles : O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.04
Volume : 282.767
Density : 1.068
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 131.36
logS : -3.671
logP: 2.155
logD7.4 : 1.767
ABSORPTION
Caco-2 Permeability : -5.204
MDCK Permeability : 0.00000768819
Pgp-inhibitor : 0.004
Pgp-substrate : 0.005
HIA : 0.014
F20% : 0.93
F30% : 0.997
DISTRIBUTION
PPB : 0.954962
VD : 0.579
BBB Penetration : 0.008
Fu : 0.0742325
METABOLISM
CYP 1A2 inhibitor : 0.943
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.598
CYP 2C9 substrate : 0.643
CYP 2D6 inhibitor : 0.411
CYP 2D6 substrate : 0.205
CYP 3A4 inhibitor : 0.348
CYP 3A4 substrate : 0.046
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 2.545
Fsp : 0
MCE-18 : 19
NPscore : 1.701
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.099
H-HT : 0.1
DILI : 0.98
AMES Toxicity : 0.657
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.31
Skin Sensitization : 0.919
Carcinogencity : 0.05
Eye Corrosion : 0.007
Eye Irritation : 0.936
Respiratory Toxicity : 0.072
Bioconcentration Factor : 1.017
IGC50 : 4.231
LC50FM : 5.222
LC50DM : 5.331
NR-AR : 0.01
NR-AR-LBD: 0.179
NR-AhR : 0.967
NR-Aromatase : 0.917
NR-ER : 0.927
NR-ER-LBD : 0.987
NR-PPAR-gamma : 0.961
SR-ARE : 0.815
SR-ATAD5 : 0.436
SR-HSE : 0.655
SR-MMP : 0.962
SR-p53 : 0.888
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.284
t1/2 : 0.929
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