Canonical Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
Inchi Key : MYMGKIQXYXSRIJ-UHFFFAOYSA-N
IUPAC : 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Pubchem ID : 5320945
Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
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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 : -3.806
logP: 3.205
logD7.4 : 2.554
ABSORPTION
Caco-2 Permeability : -4.985
MDCK Permeability : 0.0000130379
Pgp-inhibitor : 0.942
Pgp-substrate : 0.005
HIA : 0.025
F20% : 0.003
F30% : 0.383
DISTRIBUTION
PPB : 0.936748
VD : 0.715
BBB Penetration : 0.005
Fu : 0.098786
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.928
CYP 2C19 inhibitor : 0.276
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.702
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.576
CYP 2D6 substrate : 0.779
CYP 3A4 inhibitor : 0.494
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 2.376
Fsp : 0.118
MCE-18 : 19
NPscore : 1.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.074
DILI : 0.977
AMES Toxicity : 0.61
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.44
Skin Sensitization : 0.536
Carcinogencity : 0.048
Eye Corrosion : 0.005
Eye Irritation : 0.903
Respiratory Toxicity : 0.174
Bioconcentration Factor : 1.189
IGC50 : 4.454
LC50FM : 5.488
LC50DM : 5.755
NR-AR : 0.013
NR-AR-LBD: 0.09
NR-AhR : 0.952
NR-Aromatase : 0.882
NR-ER : 0.727
NR-ER-LBD : 0.847
NR-PPAR-gamma : 0.969
SR-ARE : 0.827
SR-ATAD5 : 0.797
SR-HSE : 0.305
SR-MMP : 0.909
SR-p53 : 0.932
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.037
t1/2 : 0.867
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