Canonical Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
Inchi Key : KLAOKWJLUQKWIF-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
Pubchem ID : 97214
Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)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 : -3.835
logP: 3.075
logD7.4 : 2.595
ABSORPTION
Caco-2 Permeability : -4.836
MDCK Permeability : 0.0000185492
Pgp-inhibitor : 0.947
Pgp-substrate : 0.01
HIA : 0.024
F20% : 0.007
F30% : 0.081
DISTRIBUTION
PPB : 0.8872
VD : 0.733
BBB Penetration : 0.01
Fu : 0.154439
METABOLISM
CYP 1A2 inhibitor : 0.843
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.441
CYP 2C19 substrate : 0.16
CYP 2C9 inhibitor : 0.755
CYP 2C9 substrate : 0.832
CYP 2D6 inhibitor : 0.226
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.5
CYP 3A4 substrate : 0.346
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.372
Fsp : 0.167
MCE-18 : 19
NPscore : 1.225
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.132
H-HT : 0.099
DILI : 0.823
AMES Toxicity : 0.426
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.168
Skin Sensitization : 0.717
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.671
Respiratory Toxicity : 0.469
Bioconcentration Factor : 1.563
IGC50 : 4.119
LC50FM : 5.05
LC50DM : 6.591
NR-AR : 0.02
NR-AR-LBD: 0.116
NR-AhR : 0.956
NR-Aromatase : 0.842
NR-ER : 0.584
NR-ER-LBD : 0.795
NR-PPAR-gamma : 0.947
SR-ARE : 0.877
SR-ATAD5 : 0.895
SR-HSE : 0.762
SR-MMP : 0.918
SR-p53 : 0.952
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.438
t1/2 : 0.707
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