Compound information
- Natural Products
- ZC196409
- Molecular Formula
- C8H9NO3
- Molecular Weight
- 167.058243148 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl)carbamic acid
- InChI
- InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)9-8(10)11/h2-5,9H,1H3,(H,10,11)
- InChI Key
- VZQDNZQCQKJHNO-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)O)cc1
- Source
- ZINC000062720701
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 1.513 |
| LogS | -2.051 | LogD | 0.854 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.904 | Caco-2 | -4.54 |
| MDCK | -4.924 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 73.228 |
| VD | 0.236 | Fu | 0.698 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.194 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.442 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.589 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.847 | CYP2D6 inhibitor | 0.389 |
| CYP2D6 substrate | 0.556 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.328 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.863 | CL | 7.84 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.06 |
| Mutagenicity | 0.23 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.063 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.874 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.848 | Respiratory Toxicity | 0.305 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.424 | IGC50 | 2.052 |
| LC50FM | 2.943 | LC50DM | 3.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.216 | NR-Aromatase | 0.03 |
| NR-ER | 0.5 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.549 | SR-ARE | 0.18 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.057 |
| SR-MMP | 0.023 | SR-p53 | 0.079 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.