Compound information
- Natural Products
- ZC1650651
- Molecular Formula
- C15H12N2O2
- Molecular Weight
- 252.089877624 g/mol
- Structure
-
- IUPAC Name
- (4-cyanophenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C15H12N2O2/c1-17(13-5-3-2-4-6-13)15(18)19-14-9-7-12(11-16)8-10-14/h2-10H,1H3
- InChI Key
- LSJIAJMDHTUKAI-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(C#N)cc1)c1ccccc1
- Source
- ZINC000016293201
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.33 Å2 | LogP | 2.69 |
| LogS | -3.926 | LogD | 2.671 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.02 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.881 | Caco-2 | -4.517 |
| MDCK | -4.815 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 83.443 |
| VD | 0.714 | Fu | 1.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.37 |
| CYP2C9 substrate | 0.129 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.443 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.913 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 8.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.198 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.222 | Rat Oral Acute Toxicity | 0.109 |
| FDAMDD | 0.432 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.478 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.821 | Respiratory Toxicity | 0.278 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.432 | IGC50 | 4.334 |
| LC50FM | 4.721 | LC50DM | 5.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.54 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.014 | NR-Aromatase | 0.306 |
| NR-ER | 0.797 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.559 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.155 |
| SR-MMP | 0.396 | SR-p53 | 0.683 |
Similar covalent drugs
No similar covalent drugs found for this compound.