Compound information
- Natural Products
- ZC1239036
- Molecular Formula
- C18H18N4O2
- Molecular Weight
- 322.142975816 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-2-hydroxy-1-phenyl-ethyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C18H18N4O2/c23-13-17(14-7-3-1-4-8-14)21-18(24)20-15-11-19-22(12-15)16-9-5-2-6-10-16/h1-12,17,23H,13H2,(H2,20,21,24)/t17-/m1/s1
- InChI Key
- WOEHABMUXFAJKA-QGZVFWFLSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N[C@H](CO)c1ccccc1
- Source
- ZINC000072294528
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 | 2.324 |
| LogS | -3.538 | LogD | 2.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.03 |
| HIA | 0.969 | F20 % | 0.979 |
| F30 % | 0.528 | Caco-2 | -5.153 |
| MDCK | -5.314 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.277 | PPB | 100.312 |
| VD | 0.716 | Fu | 1.546 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.673 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.666 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.919 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.502 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.672 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.412 | CL | 9.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.452 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.173 | IGC50 | 3.179 |
| LC50FM | 2.784 | LC50DM | 4.333 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.53 | NR-Aromatase | 0.049 |
| NR-ER | 0.644 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.454 | SR-ARE | 0.287 |
| SR-ATAD5 | 0.572 | SR-HSE | 0.058 |
| SR-MMP | 0.334 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.