Compound information
- Natural Products
- ZC181661
- Molecular Formula
- C9H11NO3
- Molecular Weight
- 181.073893212 g/mol
- Structure
-
- IUPAC Name
- methyl N-(4-methoxyphenyl)carbamate
- InChI
- InChI=1S/C9H11NO3/c1-12-8-5-3-7(4-6-8)10-9(11)13-2/h3-6H,1-2H3,(H,10,11)
- InChI Key
- XULGIYKLMVSIEC-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000000153480
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.767 |
| LogS | -2.207 | LogD | 2.125 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.151 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.343 | Caco-2 | -4.424 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 70.041 |
| VD | 0.825 | Fu | 0.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.53 |
| CYP2C19 inhibitor | 0.648 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.824 | CYP2D6 inhibitor | 0.232 |
| CYP2D6 substrate | 0.813 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.692 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.794 | CL | 11.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.649 |
| Mutagenicity | 0.776 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.085 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.633 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.367 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.875 | IGC50 | 2.946 |
| LC50FM | 3.869 | LC50DM | 6.104 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.827 | NR-Aromatase | 0.052 |
| NR-ER | 0.794 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.327 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.101 |
| SR-MMP | 0.087 | SR-p53 | 0.403 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.