Canonical Smiles : C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : IKMDFBPHZNJCSN-UHFFFAOYSA-N
IUPAC : 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Pubchem ID : 5281672
Smiles : C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.04
Volume : 291.557
Density : 1.091
nHA : 8
nHD : 6
nRot : 1
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 151.59
logS : -3.665
logP: 1.747
logD7.4 : 0.9
ABSORPTION
Caco-2 Permeability : -5.653
MDCK Permeability : 0.00000638026
Pgp-inhibitor : 0.004
Pgp-substrate : 0.006
HIA : 0.035
F20% : 0.977
F30% : 0.999
DISTRIBUTION
PPB : 0.927664
VD : 0.633
BBB Penetration : 0.006
Fu : 0.103462
METABOLISM
CYP 1A2 inhibitor : 0.846
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.574
CYP 2C9 substrate : 0.32
CYP 2D6 inhibitor : 0.098
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.371
SAscore : 2.733
Fsp : 0
MCE-18 : 20
NPscore : 1.698
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.145
H-HT : 0.099
DILI : 0.982
AMES Toxicity : 0.482
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.557
Skin Sensitization : 0.943
Carcinogencity : 0.028
Eye Corrosion : 0.008
Eye Irritation : 0.93
Respiratory Toxicity : 0.065
Bioconcentration Factor : 0.939
IGC50 : 3.885
LC50FM : 4.982
LC50DM : 5.272
NR-AR : 0.006
NR-AR-LBD: 0.152
NR-AhR : 0.968
NR-Aromatase : 0.889
NR-ER : 0.918
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.954
SR-ARE : 0.769
SR-ATAD5 : 0.292
SR-HSE : 0.535
SR-MMP : 0.962
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.716
t1/2 : 0.945
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