Canonical Smiles : Coc1=C(C=Cc(=C1)C2=Cc(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : Sczvldhrevktsh-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Chromen-4-One
Pubchem ID : 5280666
Smiles : COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.06
Volume : 291.273
Density : 1.03
nHA : 6
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 100.13
logS : -3.709
logP: 3.202
logD7.4 : 2.694
ABSORPTION
Caco-2 Permeability : -4.906
MDCK Permeability : 0.0000115756
Pgp-inhibitor : 0.003
Pgp-substrate : 0.96
HIA : 0.032
F20% : 0.95
F30% : 0.998
DISTRIBUTION
PPB : 0.959341
VD : 0.666
BBB Penetration : 0.007
Fu : 0.0713356
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.867
CYP 2C19 inhibitor : 0.408
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.67
CYP 2C9 substrate : 0.917
CYP 2D6 inhibitor : 0.665
CYP 2D6 substrate : 0.878
CYP 3A4 inhibitor : 0.682
CYP 3A4 substrate : 0.139
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MEDICINAL CHEMISTRY
QED : 0.672
SAscore : 2.329
Fsp : 0.062
MCE-18 : 18
NPscore : 1.367
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 : 0.04
H-HT : 0.066
DILI : 0.858
AMES Toxicity : 0.495
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.773
Skin Sensitization : 0.917
Carcinogencity : 0.083
Eye Corrosion : 0.008
Eye Irritation : 0.932
Respiratory Toxicity : 0.368
Bioconcentration Factor : 1.1
IGC50 : 4.478
LC50FM : 5.136
LC50DM : 5.69
NR-AR : 0.027
NR-AR-LBD: 0.16
NR-AhR : 0.972
NR-Aromatase : 0.888
NR-ER : 0.919
NR-ER-LBD : 0.976
NR-PPAR-gamma : 0.946
SR-ARE : 0.895
SR-ATAD5 : 0.807
SR-HSE : 0.826
SR-MMP : 0.965
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.075
t1/2 : 0.87
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