Compound information
- Natural Products
- ZC2779623
- Molecular Formula
- C19H17NO2
- Molecular Weight
- 291.125928784 g/mol
- Structure
-
- IUPAC Name
- 2-naphthyl N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C19H17NO2/c1-14-7-10-17(11-8-14)20(2)19(21)22-18-12-9-15-5-3-4-6-16(15)13-18/h3-13H,1-2H3
- InChI Key
- RTMVSNCAIGHWMY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc3ccccc3c2)cc1
- Source
- ZINC000000079614
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 4.713 |
| LogS | -5.807 | LogD | 4.111 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.952 | Pgp substrate | 0.697 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.883 | Caco-2 | -4.57 |
| MDCK | -4.534 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 97.74 |
| VD | 1.287 | Fu | 1.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.932 | CYP1A2 substrate | 0.836 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.502 |
| CYP2C9 substrate | 0.955 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.947 | CYP2E1 substrate | 0.887 |
| CYP3A4 inhibitor | 0.384 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 7.064 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.741 | Hepatotoxicity | 0.729 |
| Mutagenicity | 0.827 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.513 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.958 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.229 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.475 | IGC50 | 4.622 |
| LC50FM | 5.896 | LC50DM | 5.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.47 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.647 | NR-Aromatase | 0.269 |
| NR-ER | 0.9 | NR-ER-LBD | 0.661 |
| NR-PPAR-gamma | 0.805 | SR-ARE | 0.775 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.347 |
| SR-MMP | 0.824 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.