Compound information
- Natural Products
- ZC1509595
- Molecular Formula
- C19H20N4O2
- Molecular Weight
- 336.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[(2R)-2-hydroxy-2-phenyl-propyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C19H20N4O2/c1-19(25,15-8-4-2-5-9-15)14-20-18(24)22-16-12-21-23(13-16)17-10-6-3-7-11-17/h2-13,25H,14H2,1H3,(H2,20,22,24)/t19-/m0/s1
- InChI Key
- GWOZOEDJULLIAA-IBGZPJMESA-N
- SMILES
- C[C@](O)(CNC(=O)Nc1cnn(-c2ccccc2)c1)c1ccccc1
- Source
- ZINC000096421995
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 2.573 |
| LogS | -3.548 | LogD | 3.205 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.099 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.959 | Caco-2 | -5.21 |
| MDCK | -5.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.262 | PPB | 97.056 |
| VD | 0.947 | Fu | 1.754 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.69 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.821 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 0.848 | CYP2D6 inhibitor | 0.455 |
| CYP2D6 substrate | 0.899 | CYP2E1 substrate | 0.941 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 4.338 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.299 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.119 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.545 |
| LC50FM | 3.349 | LC50DM | 4.302 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.818 | NR-Aromatase | 0.053 |
| NR-ER | 0.685 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.379 | SR-ARE | 0.213 |
| SR-ATAD5 | 0.615 | SR-HSE | 0.058 |
| SR-MMP | 0.623 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.