Compound information
- Natural Products
- ZC735530
- Molecular Formula
- C10H10ClNO
- Molecular Weight
- 195.04509162 g/mol
- Structure
-
- IUPAC Name
- N-[(3-chlorophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H10ClNO/c1-2-10(13)12-7-8-4-3-5-9(11)6-8/h2-6H,1,7H2,(H,12,13)
- InChI Key
- HVBBTFMWWXQQOQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cccc(Cl)c1
- Source
- ZINC000036334654
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.266 |
| LogS | -3.163 | LogD | 2.588 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.705 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.363 | Caco-2 | -4.475 |
| MDCK | -4.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 99.314 |
| VD | 0.628 | Fu | 0.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.652 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.378 |
| CYP2C9 substrate | 0.553 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.893 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.53 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.561 | CL | 7.267 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.273 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.496 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.245 | IGC50 | 3.585 |
| LC50FM | 3.983 | LC50DM | 4.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.074 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.005 | NR-Aromatase | 0.045 |
| NR-ER | 0.238 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.532 | SR-ARE | 0.576 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.142 |
| SR-MMP | 0.016 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.