Compound information
- Natural Products
- ZC164087
- Molecular Formula
- C9H12N2O2
- Molecular Weight
- 180.089877624 g/mol
- Structure
-
- IUPAC Name
- methyl N-(4-aminophenyl)-N-methyl-carbamate
- InChI
- InChI=1S/C9H12N2O2/c1-11(9(12)13-2)8-5-3-7(10)4-6-8/h3-6H,10H2,1-2H3
- InChI Key
- ZKGGELKXEUSJSA-UHFFFAOYSA-N
- SMILES
- COC(=O)N(C)c1ccc(N)cc1
- Source
- ZINC000020374327
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.56 Å2 | LogP | 0.514 |
| LogS | -1.553 | LogD | 0.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.171 |
| HIA | 0.966 | F20 % | 0.589 |
| F30 % | 0.653 | Caco-2 | -4.453 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.402 | PPB | 61.656 |
| VD | 1.323 | Fu | 0.127 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.683 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.244 | CYP2C19 substrate | 0.723 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.859 | CYP2D6 inhibitor | 0.402 |
| CYP2D6 substrate | 0.72 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.38 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.698 | CL | 6.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.794 |
| Mutagenicity | 0.972 | Rat Oral Acute Toxicity | 0.583 |
| FDAMDD | 0.143 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.91 | Respiratory Toxicity | 0.462 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.344 | IGC50 | 2.647 |
| LC50FM | 3.398 | LC50DM | 5.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.548 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.926 | NR-Aromatase | 0.107 |
| NR-ER | 0.861 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.772 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.172 |
| SR-MMP | 0.771 | SR-p53 | 0.544 |
Similar covalent drugs
No similar covalent drugs found for this compound.