Compound information
- Natural Products
- ZC2162439
- Molecular Formula
- C14H12ClNO2
- Molecular Weight
- 261.055656304 g/mol
- Structure
-
- IUPAC Name
- (4-chlorophenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C14H12ClNO2/c1-16(12-5-3-2-4-6-12)14(17)18-13-9-7-11(15)8-10-13/h2-10H,1H3
- InChI Key
- LWCIJCBGOSWCCU-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(Cl)cc1)c1ccccc1
- Source
- ZINC000004294183
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 3.745 |
| LogS | -4.005 | LogD | 3.562 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.016 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -4.564 |
| MDCK | -4.477 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.261 | PPB | 90.657 |
| VD | 1.241 | Fu | 1.67 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.689 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.262 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.885 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.945 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 7.301 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.844 | Hepatotoxicity | 0.699 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.342 | Skin Sensitization | 0.833 |
| Carcinogenicity | 0.94 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.111 | Respiratory Toxicity | 0.458 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.462 | IGC50 | 4.476 |
| LC50FM | 5.033 | LC50DM | 5.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.318 | NR-Aromatase | 0.111 |
| NR-ER | 0.809 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.506 | SR-ARE | 0.51 |
| SR-ATAD5 | 0.601 | SR-HSE | 0.266 |
| SR-MMP | 0.598 | SR-p53 | 0.615 |
Similar covalent drugs
No similar covalent drugs found for this compound.