TCMPGID43559
BASIC INFORMATION
Ingredient name:
2-deuterio-6-methoxyphenol
Source database:
HERB2.0,TCM2COVID,TM-MC
Canonical SMILES:
COc1ccccc1O
Isomeric SMILES:
COc1ccccc1O
InChI:
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3/i4D
InChIKey:
LHGVFZTZFXWLCP-UHFFFAOYSA-N
IUPAC name:
2-methoxyphenol
Molecular formula:
Molecular weight:
125.14
Physicochemical property:
LogS = -0.685, LogD = 1.367, LogP = 1.411
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.613
SAscore:
1.319
Fsp3:
0.143
MCE-18:
5.0
NPscore:
0.504
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.337
MDCK Permeability:
2.884456080209929e-05
Pgp-inhibitor:
0.0
Pgp-substrate:
0.02
F20%:
0.005
F30%:
0.057
HIA:
0.005
Distribution
PPB:
74.25389099121094%
BBB Penetration:
0.287
VD:
1.262
Fu:
18.21504783630371%
Metabolism
CYP1A2 inhibitor:
0.85
CYP1A2 substrate:
0.937
CYP2C19 inhibitor:
0.367
CYP2C19 substrate:
0.789
CYP2C9 inhibitor:
0.079
CYP2C9 substrate:
0.849
CYP2D6 inhibitor:
0.322
CYP2D6 substrate:
0.881
CYP3A4 inhibitor:
0.053
CYP3A4 substrate:
0.324
Excretion
CL:
13.024
T1/2:
0.907
Toxicity
hERG Blockers:
0.029
H-HT:
0.036
DILI:
0.106
AMES Toxicity:
0.115
Rat Oral Acute Toxicity:
0.298
FDAMDD:
0.019
Skin Sensitization:
0.701
Carcinogencity:
0.79
Eye Corrosion:
0.968
Eye Irritation:
0.993
Respiratory Toxicity:
0.615
Environmental Toxicity
Bioconcentration Factors:
0.917
IGC50:
3.131
LC50FM:
3.445
LC50DM:
4.0
Tox21 Pathway
NR-AR:
0.027
NR-AR-LBD:
0.02
NR-AhR:
0.113
NR-Aromatase:
0.019
NR-ER:
0.118
NR-ER-LBD:
0.031
NR-PPAR-gamma:
0.006
SR-ARE:
0.067
SR-ATAD5:
0.061
SR-HSE:
0.041
SR-MMP:
0.074
SR-p53:
0.011
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
4 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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