Compound information
- Natural Products
- ZC2163142
- Molecular Formula
- C15H16N2OS
- Molecular Weight
- 272.098334132 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1-methyl-1-phenyl-ethyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C15H16N2OS/c1-4-13(18)17-14-16-12(10-19-14)15(2,3)11-8-6-5-7-9-11/h4-10H,1H2,2-3H3,(H,16,17,18)
- InChI Key
- PLMNCURQSSGOJF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1nc(C(C)(C)c2ccccc2)cs1
- Source
- ZINC001775997688
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 19 | Ring Count | 2 |
Heteroatom Count | 4 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 41.99 Å2 | LogP | 3.859 |
LogS | -4.634 | LogD | 4.384 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.913 | Pgp substrate | 0.982 |
HIA | 0.886 | F20 % | 0.971 |
F30 % | 0.3 | Caco-2 | -4.812 |
MDCK | -4.566 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.025 | PPB | 99.64 |
VD | 0.573 | Fu | 1.998 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.939 | CYP1A2 substrate | 0.566 |
CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.782 |
CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.891 |
CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.879 |
CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.004 |
CYP2D6 substrate | 0.493 | CYP2E1 substrate | 0.454 |
CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.993 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.207 | CL | 7.746 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.021 | Hepatotoxicity | 0.653 |
Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.011 |
FDAMDD | 0.283 | Skin Sensitization | 0.997 |
Carcinogenicity | 0.037 | Eye Corrosion | 0.004 |
Eye Irritation | 0.769 | Respiratory Toxicity | 0.57 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.824 | IGC50 | 3.527 |
LC50FM | 5.63 | LC50DM | 5.505 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.229 | NR-AR-LBD | 0.348 |
NR-AhR | 0.916 | NR-Aromatase | 0.086 |
NR-ER | 0.658 | NR-ER-LBD | 0.582 |
NR-PPAR-gamma | 0.882 | SR-ARE | 0.883 |
SR-ATAD5 | 0.699 | SR-HSE | 0.565 |
SR-MMP | 0.979 | SR-p53 | 0.837 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.