Compound information
- Natural Products
- ZC1185493
- Molecular Formula
- C14H18N4OS
- Molecular Weight
- 290.120132196 g/mol
- Structure
-
- IUPAC Name
- 1-(3-methylsulfanylpropyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C14H18N4OS/c1-20-9-5-8-15-14(19)17-12-10-16-18(11-12)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,15,17,19)
- InChI Key
- YBKCMMWUHFWZJG-UHFFFAOYSA-N
- SMILES
- CSCCCNC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096422023
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.95 Å2 | LogP | 2.439 |
| LogS | -3.505 | LogD | 3.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.223 | Pgp substrate | 0.014 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.743 | Caco-2 | -4.975 |
| MDCK | -5.351 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 90.711 |
| VD | 0.945 | Fu | 1.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.824 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.747 |
| CYP2C9 substrate | 0.419 | CYP2D6 inhibitor | 0.149 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.857 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.59 | CL | 9.741 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.669 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.383 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.162 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.108 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.299 | IGC50 | 3.133 |
| LC50FM | 3.821 | LC50DM | 3.105 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.405 | NR-Aromatase | 0.072 |
| NR-ER | 0.584 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.424 | SR-ARE | 0.232 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.075 |
| SR-MMP | 0.129 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.