Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)OC)O
Inchi Key : ASAOSMVQLGTAQO-UHFFFAOYSA-N
IUPAC : 5,7,8-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 12085264
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(O)c3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 317.359
Density : 1.04
nHA : 7
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -3.729
logP: 3.295
logD7.4 : 2.218
ABSORPTION
Caco-2 Permeability : -4.972
MDCK Permeability : 0.0000134586
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.043
F20% : 0.006
F30% : 0.301
DISTRIBUTION
PPB : 0.903192
VD : 0.729
BBB Penetration : 0.004
Fu : 0.144323
METABOLISM
CYP 1A2 inhibitor : 0.903
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.2
CYP 2C19 substrate : 0.075
CYP 2C9 inhibitor : 0.797
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.356
CYP 2D6 substrate : 0.432
CYP 3A4 inhibitor : 0.214
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.5
SAscore : 2.467
Fsp : 0.118
MCE-18 : 19
NPscore : 1.24
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.098
H-HT : 0.183
DILI : 0.977
AMES Toxicity : 0.505
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.061
Skin Sensitization : 0.833
Carcinogencity : 0.216
Eye Corrosion : 0.003
Eye Irritation : 0.455
Respiratory Toxicity : 0.142
Bioconcentration Factor : 1.099
IGC50 : 3.746
LC50FM : 4.391
LC50DM : 6.014
NR-AR : 0.01
NR-AR-LBD: 0.112
NR-AhR : 0.968
NR-Aromatase : 0.889
NR-ER : 0.638
NR-ER-LBD : 0.632
NR-PPAR-gamma : 0.967
SR-ARE : 0.859
SR-ATAD5 : 0.901
SR-HSE : 0.41
SR-MMP : 0.924
SR-p53 : 0.958
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 14
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.722
t1/2 : 0.723
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