Compound information
- Natural Products
- ZC1388616
- Molecular Formula
- C19H20N4O2
- Molecular Weight
- 336.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-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-/m0/s1
- InChI Key
- BSSQBZFMYXFVHE-INIZCTEOSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N[C@H](CO)Cc1ccccc1
- Source
- ZINC000156044083
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 | 2.654 |
| LogS | -3.589 | LogD | 3.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.069 |
| HIA | 0.965 | F20 % | 0.978 |
| F30 % | 0.646 | Caco-2 | -5.169 |
| MDCK | -5.189 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.212 | PPB | 98.23 |
| VD | 0.791 | Fu | 1.536 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.65 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.518 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 10.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.329 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.197 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.106 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.129 | IGC50 | 3.491 |
| LC50FM | 3.135 | LC50DM | 3.318 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.214 | NR-Aromatase | 0.032 |
| NR-ER | 0.551 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.36 | SR-ARE | 0.343 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.077 |
| SR-MMP | 0.144 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.