Compound information
- Natural Products
- ZC2367310
- Molecular Formula
- C19H26N4O
- Molecular Weight
- 326.210661452 g/mol
- Structure
-
- IUPAC Name
- 1-cyclooctyl-1-methyl-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C19H26N4O/c1-22(17-10-6-3-2-4-7-11-17)19(24)21-16-14-20-23(15-16)18-12-8-5-9-13-18/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,21,24)
- InChI Key
- KGSRCOGXAXKUAO-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Nc1cnn(-c2ccccc2)c1)C1CCCCCCC1
- Source
- ZINC000170637804
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 4.423 |
| LogS | -4.148 | LogD | 4.108 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.139 | Pgp substrate | 0.049 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.925 | Caco-2 | -4.907 |
| MDCK | -5.293 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.251 | PPB | 93.356 |
| VD | 1.071 | Fu | 1.461 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.219 | CYP1A2 substrate | 0.551 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.831 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.495 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.223 |
| CYP2D6 substrate | 0.572 | CYP2E1 substrate | 0.439 |
| CYP3A4 inhibitor | 0.239 | CYP3A4 substrate | 0.812 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 5.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.69 | Hepatotoxicity | 0.421 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.304 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.207 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.985 | IGC50 | 4.985 |
| LC50FM | 3.73 | LC50DM | 3.589 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.701 | NR-Aromatase | 0.925 |
| NR-ER | 0.718 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.57 | SR-ARE | 0.821 |
| SR-ATAD5 | 0.664 | SR-HSE | 0.205 |
| SR-MMP | 0.924 | SR-p53 | 0.395 |
Similar covalent drugs
No similar covalent drugs found for this compound.