Canonical Smiles : COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O
Inchi Key : MBAMSENKVRMPKA-UHFFFAOYSA-N
IUPAC : 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Pubchem ID : 15291051
Smiles : COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.07
Volume : 326.149
Density : 1.061
nHA : 8
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 129.59
logS : -3.731
logP: 2.424
logD7.4 : 2.036
ABSORPTION
Caco-2 Permeability : -5.144
MDCK Permeability : 0.0000107861
Pgp-inhibitor : 0.984
Pgp-substrate : 0.004
HIA : 0.056
F20% : 0.006
F30% : 0.05
DISTRIBUTION
PPB : 0.938267
VD : 0.636
BBB Penetration : 0.002
Fu : 0.142686
METABOLISM
CYP 1A2 inhibitor : 0.907
CYP 1A2 substrate : 0.936
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.709
CYP 2C9 substrate : 0.674
CYP 2D6 inhibitor : 0.325
CYP 2D6 substrate : 0.225
CYP 3A4 inhibitor : 0.358
CYP 3A4 substrate : 0.12
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MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 2.601
Fsp : 0.118
MCE-18 : 20
NPscore : 1.523
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 : 0.105
H-HT : 0.055
DILI : 0.979
AMES Toxicity : 0.556
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.148
Skin Sensitization : 0.766
Carcinogencity : 0.033
Eye Corrosion : 0.004
Eye Irritation : 0.904
Respiratory Toxicity : 0.119
Bioconcentration Factor : 1.149
IGC50 : 3.938
LC50FM : 4.741
LC50DM : 5.926
NR-AR : 0.015
NR-AR-LBD: 0.17
NR-AhR : 0.952
NR-Aromatase : 0.88
NR-ER : 0.763
NR-ER-LBD : 0.822
NR-PPAR-gamma : 0.962
SR-ARE : 0.805
SR-ATAD5 : 0.769
SR-HSE : 0.581
SR-MMP : 0.938
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.332
t1/2 : 0.889
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