Compound information
- Natural Products
- ZC1753647
- Molecular Formula
- C16H24ClN3O
- Molecular Weight
- 309.160790068 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-isobutyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H24ClN3O/c1-12(2)11-18-16(21)20-8-6-19(7-9-20)15-10-14(17)5-4-13(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,21)
- InChI Key
- FBCOEGHSEPWUDC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)NCC(C)C)CC1
- Source
- ZINC000017116637
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.869 |
| LogS | -3.949 | LogD | 3.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.883 | Pgp substrate | 0.968 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.574 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.65 | PPB | 92.163 |
| VD | 0.809 | Fu | 1.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.357 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.799 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.32 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.646 |
| CYP3A4 inhibitor | 0.245 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.49 | CL | 3.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.201 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.188 |
| FDAMDD | 0.3 | Skin Sensitization | 0.24 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 3.435 |
| LC50FM | 3.129 | LC50DM | -1.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.019 | NR-Aromatase | 0.05 |
| NR-ER | 0.297 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.088 |
| SR-MMP | 0.012 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.