TCMPGID45220
BASIC INFORMATION
Ingredient name:
5,7-dihydroxychromone
Source database:
TM-MC
Canonical SMILES:
C1=COC2=CC(=CC(=C2C1=O)O)O
Isomeric SMILES:
c1cc(=O)c2c(cc(cc2o1)O)O
InChI:
InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
InChIKey:
NYCXYKOXLNBYID-UHFFFAOYSA-N
IUPAC name:
5,7-dihydroxychromen-4-one
Molecular formula:
Molecular weight:
178.03
Physicochemical property:
LogS = -2.65, LogD = 1.312, LogP = 1.315
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
20860
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.635
SAscore:
2.484
Fsp3:
0.0
MCE-18:
11.0
NPscore:
1.705
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.776
MDCK Permeability:
9.41e-06
Pgp-inhibitor:
0.002
Pgp-substrate:
0.69
F20%:
0.856
F30%:
0.991
HIA:
0.012
Distribution
PPB:
87.20%
BBB Penetration:
0.037
VD:
0.74
Fu:
24.11%
Metabolism
CYP1A2 inhibitor:
0.968
CYP1A2 substrate:
0.495
CYP2C19 inhibitor:
0.166
CYP2C19 substrate:
0.06
CYP2C9 inhibitor:
0.31
CYP2C9 substrate:
0.923
CYP2D6 inhibitor:
0.614
CYP2D6 substrate:
0.577
CYP3A4 inhibitor:
0.472
CYP3A4 substrate:
0.113
Excretion
CL:
10.349
T1/2:
0.905
Toxicity
hERG Blockers:
0.055
H-HT:
0.093
DILI:
0.435
AMES Toxicity:
0.279
Rat Oral Acute Toxicity:
0.149
FDAMDD:
0.211
Skin Sensitization:
0.914
Carcinogencity:
0.594
Eye Corrosion:
0.523
Eye Irritation:
0.982
Respiratory Toxicity:
0.489
Environmental Toxicity
Bioconcentration Factors:
0.727
IGC50:
3.542
LC50FM:
3.98
LC50DM:
4.928
Tox21 Pathway
NR-AR:
0.013
NR-AR-LBD:
0.026
NR-AhR:
0.948
NR-Aromatase:
0.069
NR-ER:
0.759
NR-ER-LBD:
0.933
NR-PPAR-gamma:
0.644
SR-ARE:
0.85
SR-ATAD5:
0.309
SR-HSE:
0.696
SR-MMP:
0.755
SR-p53:
0.67
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
3 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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