Compound information
- Natural Products
- ZC1148935
- Molecular Formula
- C15H22ClN3O
- Molecular Weight
- 295.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-propyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H22ClN3O/c1-3-6-17-15(20)19-9-7-18(8-10-19)14-11-13(16)5-4-12(14)2/h4-5,11H,3,6-10H2,1-2H3,(H,17,20)
- InChI Key
- KRBDGYGPNCSZCS-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000004810941
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.527 |
| LogS | -3.642 | LogD | 3.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.843 | Pgp substrate | 0.994 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.84 | Caco-2 | -4.683 |
| MDCK | -5.047 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.184 | PPB | 88.913 |
| VD | 1.019 | Fu | 1.018 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.282 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.279 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.475 | CL | 4.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.763 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.515 |
| FDAMDD | 0.389 | Skin Sensitization | 0.141 |
| Carcinogenicity | 0.863 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.296 | IGC50 | 3.365 |
| LC50FM | 2.133 | LC50DM | -3.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.173 |
| NR-AhR | 0.256 | NR-Aromatase | 0.043 |
| NR-ER | 0.336 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.665 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.107 |
| SR-MMP | 0.012 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.