Compound information
- Natural Products
- ZC263273
- Molecular Formula
- C10H12N2O4
- Molecular Weight
- 224.079706864 g/mol
- Structure
-
- IUPAC Name
- methyl N-[(Z)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]carbamate
- InChI
- InChI=1S/C10H12N2O4/c1-15-9-5-7(3-4-8(9)13)6-11-12-10(14)16-2/h3-6,13H,1-2H3,(H,12,14)/b11-6-
- InChI Key
- USNCBVZYPLGNDP-WDZFZDKYSA-N
- SMILES
- COC(=O)N/N=C\c1ccc(O)c(OC)c1
- Source
- ZINC000104181457
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.15 Å2 | LogP | 1.807 |
| LogS | -3.544 | LogD | 1.79 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.739 | Caco-2 | -5.016 |
| MDCK | -5.147 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 88.317 |
| VD | 0.801 | Fu | 0.438 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.132 | CYP2C19 substrate | 0.602 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.288 | CYP2D6 inhibitor | 0.314 |
| CYP2D6 substrate | 0.594 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.373 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.96 | CL | 6.699 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.267 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.745 | Rat Oral Acute Toxicity | 0.73 |
| FDAMDD | 0.135 | Skin Sensitization | 0.751 |
| Carcinogenicity | 0.478 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.127 | Respiratory Toxicity | 0.551 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.481 | IGC50 | 2.975 |
| LC50FM | 4.158 | LC50DM | 6.23 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.024 | NR-Aromatase | 0.019 |
| NR-ER | 0.202 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.062 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.019 |
| SR-MMP | 0.008 | SR-p53 | 0.169 |
Similar covalent drugs
No similar covalent drugs found for this compound.