Compound information
- Natural Products
- ZC805580
- Molecular Formula
- C14H18N4O2
- Molecular Weight
- 274.142975816 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-2-methoxy-1-methyl-ethyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C14H18N4O2/c1-11(10-20-2)16-14(19)17-12-8-15-18(9-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
- InChI Key
- VURZKNGXSIZKRU-NSHDSACASA-N
- SMILES
- COC[C@H](C)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096420433
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.18 Å2 | LogP | 1.649 |
| LogS | -2.839 | LogD | 2.477 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.102 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -5.024 |
| MDCK | -5.083 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.264 | PPB | 90.762 |
| VD | 1.006 | Fu | 0.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.887 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.832 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.196 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 9.513 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.624 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.234 | Skin Sensitization | 0.876 |
| Carcinogenicity | 0.152 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.061 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.197 | IGC50 | 2.473 |
| LC50FM | 2.488 | LC50DM | 3.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.049 | NR-Aromatase | 0.028 |
| NR-ER | 0.348 | NR-ER-LBD | 0.25 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.052 |
| SR-MMP | 0.026 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.