Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Inchi Key : KRFBMPVGAYGGJE-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 160921
Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.09
Volume : 334.655
Density : 1.028
nHA : 7
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 98.36
logS : -4.185
logP: 3.307
logD7.4 : 2.478
ABSORPTION
Caco-2 Permeability : -4.76
MDCK Permeability : 0.0000195083
Pgp-inhibitor : 0.998
Pgp-substrate : 0
HIA : 0.023
F20% : 0.005
F30% : 0.008
DISTRIBUTION
PPB : 0.857051
VD : 0.824
BBB Penetration : 0.005
Fu : 0.18362
METABOLISM
CYP 1A2 inhibitor : 0.86
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.577
CYP 2C19 substrate : 0.256
CYP 2C9 inhibitor : 0.853
CYP 2C9 substrate : 0.862
CYP 2D6 inhibitor : 0.227
CYP 2D6 substrate : 0.816
CYP 3A4 inhibitor : 0.352
CYP 3A4 substrate : 0.302
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.426
Fsp : 0.167
MCE-18 : 19
NPscore : 1.162
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.12
H-HT : 0.212
DILI : 0.966
AMES Toxicity : 0.548
Rat Oral Acute Toxicity : 0.307
FDAMDD : 0.044
Skin Sensitization : 0.616
Carcinogencity : 0.203
Eye Corrosion : 0.003
Eye Irritation : 0.235
Respiratory Toxicity : 0.188
Bioconcentration Factor : 1.273
IGC50 : 3.666
LC50FM : 4.814
LC50DM : 6.348
NR-AR : 0.014
NR-AR-LBD: 0.084
NR-AhR : 0.965
NR-Aromatase : 0.887
NR-ER : 0.442
NR-ER-LBD : 0.467
NR-PPAR-gamma : 0.937
SR-ARE : 0.858
SR-ATAD5 : 0.935
SR-HSE : 0.34
SR-MMP : 0.911
SR-p53 : 0.959
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 : 1
EXCRETION
CL : 2.062
t1/2 : 0.579
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