Compound information
- Natural Products
- ZC1471597
- Molecular Formula
- C19H20N4O2
- Molecular Weight
- 336.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-1-benzyl-2-hydroxy-ethyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C19H20N4O2/c24-14-16(11-15-7-3-1-4-8-15)21-19(25)22-17-12-20-23(13-17)18-9-5-2-6-10-18/h1-10,12-13,16,24H,11,14H2,(H2,21,22,25)/t16-/m1/s1
- InChI Key
- BSSQBZFMYXFVHE-MRXNPFEDSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N[C@@H](CO)Cc1ccccc1
- Source
- ZINC000097099212
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 | 2.969 |
| LogS | -3.682 | LogD | 3.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.017 |
| HIA | 0.967 | F20 % | 0.985 |
| F30 % | 0.785 | Caco-2 | -5.209 |
| MDCK | -5.311 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.161 | PPB | 97.705 |
| VD | 0.847 | Fu | 1.329 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.636 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.558 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.631 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 9.797 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.327 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.204 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.016 | IGC50 | 3.443 |
| LC50FM | 3.412 | LC50DM | 2.994 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.237 | NR-Aromatase | 0.031 |
| NR-ER | 0.454 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.179 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.066 |
| SR-MMP | 0.208 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.