Canonical Smiles : COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
Inchi Key : BYWLLSQTJBXAPV-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Pubchem ID : 5280699
Smiles : COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.08
Volume : 343.445
Density : 1.048
nHA : 8
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 118.59
logS : -3.714
logP: 2.588
logD7.4 : 2.365
ABSORPTION
Caco-2 Permeability : -4.946
MDCK Permeability : 0.0000149608
Pgp-inhibitor : 0.995
Pgp-substrate : 0.001
HIA : 0.034
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.90441
VD : 0.752
BBB Penetration : 0.005
Fu : 0.181723
METABOLISM
CYP 1A2 inhibitor : 0.671
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.668
CYP 2C9 substrate : 0.766
CYP 2D6 inhibitor : 0.147
CYP 2D6 substrate : 0.399
CYP 3A4 inhibitor : 0.308
CYP 3A4 substrate : 0.193
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MEDICINAL CHEMISTRY
QED : 0.608
SAscore : 2.518
Fsp : 0.167
MCE-18 : 20
NPscore : 1.413
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.09
H-HT : 0.067
DILI : 0.97
AMES Toxicity : 0.555
Rat Oral Acute Toxicity : 0.24
FDAMDD : 0.123
Skin Sensitization : 0.562
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.9
Respiratory Toxicity : 0.117
Bioconcentration Factor : 1.33
IGC50 : 4.072
LC50FM : 5.122
LC50DM : 6.241
NR-AR : 0.027
NR-AR-LBD: 0.141
NR-AhR : 0.947
NR-Aromatase : 0.878
NR-ER : 0.592
NR-ER-LBD : 0.802
NR-PPAR-gamma : 0.957
SR-ARE : 0.794
SR-ATAD5 : 0.883
SR-HSE : 0.516
SR-MMP : 0.933
SR-p53 : 0.952
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 : 6.158
t1/2 : 0.897
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