Compound information
- Natural Products
- ZC1249637
- Molecular Formula
- C18H18N4O2
- Molecular Weight
- 322.142975816 g/mol
- Structure
-
- IUPAC Name
- 1-[[3-(hydroxymethyl)phenyl]methyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C18H18N4O2/c23-13-15-6-4-5-14(9-15)10-19-18(24)21-16-11-20-22(12-16)17-7-2-1-3-8-17/h1-9,11-12,23H,10,13H2,(H2,19,21,24)
- InChI Key
- LDNPXUPZUPUTQD-UHFFFAOYSA-N
- SMILES
- O=C(NCc1cccc(CO)c1)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000072295097
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 2.135 |
| LogS | -3.539 | LogD | 2.909 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.022 |
| HIA | 0.961 | F20 % | 0.968 |
| F30 % | 0.562 | Caco-2 | -5.264 |
| MDCK | -5.405 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.364 | PPB | 97.7 |
| VD | 0.998 | Fu | 1.163 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.801 |
| CYP2C9 substrate | 0.341 | CYP2D6 inhibitor | 0.814 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.869 |
| CYP3A4 inhibitor | 0.523 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 9.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.237 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.502 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.179 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.485 | IGC50 | 3.385 |
| LC50FM | 3.363 | LC50DM | 1.478 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.671 | NR-Aromatase | 0.058 |
| NR-ER | 0.594 | NR-ER-LBD | 0.238 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.489 |
| SR-ATAD5 | 0.549 | SR-HSE | 0.06 |
| SR-MMP | 0.274 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.