Compound information
- Natural Products
- ZC1327697
- Molecular Formula
- C13H13N3O
- Molecular Weight
- 227.105862036 g/mol
- Structure
-
- IUPAC Name
- 1-(p-tolyl)-3-(4-pyridyl)urea
- InChI
- InChI=1S/C13H13N3O/c1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12/h2-9H,1H3,(H2,14,15,16,17)
- InChI Key
- POYXSENYDFATHJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccncc2)cc1
- Source
- ZINC000000040950
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 2.592 |
| LogS | -3.198 | LogD | 2.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.192 | Pgp substrate | 0.093 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.827 | Caco-2 | -4.701 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.743 | PPB | 82.11 |
| VD | 0.567 | Fu | 0.761 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.535 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.88 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.809 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.225 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.613 | CL | 10.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.628 |
| FDAMDD | 0.375 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.292 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.141 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.244 | IGC50 | 3.018 |
| LC50FM | 3.572 | LC50DM | 4.235 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.955 | NR-Aromatase | 0.259 |
| NR-ER | 0.624 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.08 |
| SR-MMP | 0.928 | SR-p53 | 0.618 |
Similar covalent drugs
No similar covalent drugs found for this compound.