Compound information
- Natural Products
- ZC1899430
- Molecular Formula
- C19H20N4O2
- Molecular Weight
- 336.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-3-hydroxy-1-phenyl-propyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C19H20N4O2/c24-12-11-18(15-7-3-1-4-8-15)22-19(25)21-16-13-20-23(14-16)17-9-5-2-6-10-17/h1-10,13-14,18,24H,11-12H2,(H2,21,22,25)/t18-/m1/s1
- InChI Key
- SFLLVCCHZFDMTB-GOSISDBHSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N[C@H](CCO)c1ccccc1
- Source
- ZINC000072295098
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 2.468 |
| LogS | -3.274 | LogD | 3.118 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.022 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.773 | Caco-2 | -5.262 |
| MDCK | -5.283 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.204 | PPB | 93.399 |
| VD | 0.763 | Fu | 1.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.4 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.748 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.31 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.145 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.347 | CL | 6.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.925 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.53 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.3 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.188 | IGC50 | 3.232 |
| LC50FM | 2.901 | LC50DM | 2.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.419 | NR-Aromatase | 0.031 |
| NR-ER | 0.503 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.372 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.063 |
| SR-MMP | 0.491 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.