Compound information
- Natural Products
- ZC1212920
- Molecular Formula
- C14H18N4O
- Molecular Weight
- 258.148061196 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-1-methylpropyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C14H18N4O/c1-3-11(2)16-14(19)17-12-9-15-18(10-12)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
- InChI Key
- DRAUOZQUBXXWBW-NSHDSACASA-N
- SMILES
- CC[C@H](C)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000071921417
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.95 Å2 | LogP | 2.508 |
| LogS | -3.177 | LogD | 3.282 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.032 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.91 | Caco-2 | -4.906 |
| MDCK | -5.315 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.562 | PPB | 94.838 |
| VD | 1.107 | Fu | 0.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.81 |
| CYP2C19 inhibitor | 0.4 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.397 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.801 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 10.005 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.779 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.434 | Skin Sensitization | 0.896 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.381 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.326 | IGC50 | 2.926 |
| LC50FM | 3.29 | LC50DM | 4.056 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.052 | NR-Aromatase | 0.041 |
| NR-ER | 0.357 | NR-ER-LBD | 0.241 |
| NR-PPAR-gamma | 0.383 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.053 |
| SR-MMP | 0.078 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.