Compound information
- Natural Products
- ZC1424298
- Molecular Formula
- C18H19ClN4O2
- Molecular Weight
- 358.119653528 g/mol
- Structure
-
- IUPAC Name
- [4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]urea
- InChI
- InChI=1S/C18H19ClN4O2/c19-15-3-1-2-4-16(15)22-9-11-23(12-10-22)17(24)13-5-7-14(8-6-13)21-18(20)25/h1-8H,9-12H2,(H3,20,21,25)
- InChI Key
- IBMNZYCMOIMFEI-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
- Source
- ZINC000014262698
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.67 Å2 | LogP | 2.077 |
| LogS | -3.392 | LogD | 2.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.22 | Pgp substrate | 0.053 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.954 | Caco-2 | -4.874 |
| MDCK | -4.804 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 90.567 |
| VD | 1.015 | Fu | 1.19 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.262 | CL | 0.802 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.541 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.34 |
| FDAMDD | 0.288 | Skin Sensitization | 0.432 |
| Carcinogenicity | 0.511 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.119 | IGC50 | 3.299 |
| LC50FM | -6.869 | LC50DM | -7.861 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.655 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.633 | NR-Aromatase | 0.026 |
| NR-ER | 0.68 | NR-ER-LBD | 0.492 |
| NR-PPAR-gamma | 0.257 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.106 |
| SR-MMP | 0.072 | SR-p53 | 0.585 |
Similar covalent drugs
No similar covalent drugs found for this compound.