Compound information
- Natural Products
- ZC264704
- Molecular Formula
- C13H13N3O2
- Molecular Weight
- 243.100776656 g/mol
- Structure
-
- IUPAC Name
- [(E)-(2-methoxy-1-naphthyl)methyleneamino]urea
- InChI
- InChI=1S/C13H13N3O2/c1-18-12-7-6-9-4-2-3-5-10(9)11(12)8-15-16-13(14)17/h2-8H,1H3,(H3,14,16,17)/b15-8+
- InChI Key
- KVLZGWMPRSAAGT-OVCLIPMQSA-N
- SMILES
- COc1ccc2ccccc2c1/C=N/NC(N)=O
- Source
- ZINC000003572431
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.71 Å2 | LogP | 2.917 |
| LogS | -3.737 | LogD | 2.15 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.872 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.899 | Caco-2 | -4.422 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 82.619 |
| VD | 0.358 | Fu | 1.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.698 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.053 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.945 | CYP2D6 inhibitor | 0.379 |
| CYP2D6 substrate | 0.691 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.418 | CL | 5.195 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.322 |
| Mutagenicity | 0.429 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.085 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.49 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.631 | IGC50 | 3.305 |
| LC50FM | 4.011 | LC50DM | 5.165 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.927 | NR-Aromatase | 0.031 |
| NR-ER | 0.428 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.441 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.086 |
| SR-MMP | 0.007 | SR-p53 | 0.084 |
Similar covalent drugs
No similar covalent drugs found for this compound.