TCMPGID43702
BASIC INFORMATION
Ingredient name:
2-methyl-2-vinyloxirane
Source database:
TCM_Suite
Canonical SMILES:
CC1(CO1)C=C
Isomeric SMILES:
CC1(CO1)C=C
InChI:
NA
InChIKey:
FVCDMHWSPLRYAB-UHFFFAOYSA-N
IUPAC name:
2-ethenyl-2-methyloxirane
Molecular formula:
Molecular weight:
84.12
Physicochemical property:
LogS = -0.555, LogD = 0.894, LogP = 1.037
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
NA
MEDICINAL CHEMISTRY
QED:
0.34
SAscore:
4.002
Fsp3:
0.6
MCE-18:
15.0
NPscore:
2.635
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.284
MDCK Permeability:
3.557349191396497e-05
Pgp-inhibitor:
0.0
Pgp-substrate:
0.001
F20%:
0.003
F30%:
0.007
HIA:
0.004
Distribution
PPB:
49.64115905761719%
BBB Penetration:
0.971
VD:
1.162
Fu:
54.58436584472656%
Metabolism
CYP1A2 inhibitor:
0.14
CYP1A2 substrate:
0.884
CYP2C19 inhibitor:
0.073
CYP2C19 substrate:
0.866
CYP2C9 inhibitor:
0.015
CYP2C9 substrate:
0.2
CYP2D6 inhibitor:
0.018
CYP2D6 substrate:
0.326
CYP3A4 inhibitor:
0.088
CYP3A4 substrate:
0.442
Excretion
CL:
5.348
T1/2:
0.731
Toxicity
hERG Blockers:
0.011
H-HT:
0.098
DILI:
0.039
AMES Toxicity:
0.096
Rat Oral Acute Toxicity:
0.104
FDAMDD:
0.032
Skin Sensitization:
0.393
Carcinogencity:
0.255
Eye Corrosion:
0.65
Eye Irritation:
0.991
Respiratory Toxicity:
0.134
Environmental Toxicity
Bioconcentration Factors:
0.972
IGC50:
1.864
LC50FM:
3.015
LC50DM:
3.923
Tox21 Pathway
NR-AR:
0.005
NR-AR-LBD:
0.005
NR-AhR:
0.021
NR-Aromatase:
0.015
NR-ER:
0.101
NR-ER-LBD:
0.019
NR-PPAR-gamma:
0.004
SR-ARE:
0.029
SR-ATAD5:
0.012
SR-HSE:
0.025
SR-MMP:
0.022
SR-p53:
0.054
Toxicophore Rules
Acute Toxicity Rule:
2 alert(s)
Genotoxic Carcinogenicity Rule:
5 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
1 alert(s)
NonBiodegradable Rule:
2 alert(s)
SureChEMBL Rule:
2 alert(s)
Related Herbs
Dev Tool
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