Compound information
- Natural Products
- ZC1676142
- Molecular Formula
- C17H13N5O
- Molecular Weight
- 303.112010036 g/mol
- Structure
-
- IUPAC Name
- 1-(4-cyanophenyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C17H13N5O/c18-10-13-6-8-14(9-7-13)20-17(23)21-15-11-19-22(12-15)16-4-2-1-3-5-16/h1-9,11-12H,(H2,20,21,23)
- InChI Key
- MUPPNMUAHBFCSG-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3)c2)cc1
- Source
- ZINC000058047873
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.74 Å2 | LogP | 3.111 |
| LogS | -4.24 | LogD | 3.188 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.345 | Pgp substrate | 0.011 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.71 | Caco-2 | -4.855 |
| MDCK | -5.319 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 97.335 |
| VD | 0.783 | Fu | 1.885 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.503 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.597 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.628 |
| CYP2C9 substrate | 0.405 | CYP2D6 inhibitor | 0.182 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.515 | CL | 9.427 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.471 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.403 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.422 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.306 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.091 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.035 | IGC50 | 3.739 |
| LC50FM | 4.726 | LC50DM | 3.467 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.652 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.952 | NR-Aromatase | 0.386 |
| NR-ER | 0.816 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.686 | SR-ARE | 0.607 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.072 |
| SR-MMP | 0.918 | SR-p53 | 0.823 |
Similar covalent drugs
No similar covalent drugs found for this compound.