Compound information
- Natural Products
- ZC1910567
- Molecular Formula
- C17H24ClN3O2
- Molecular Weight
- 337.155704688 g/mol
- Structure
-
- IUPAC Name
- N1-(4-chlorophenyl)-N4-[(1R)-1-methylpropyl]piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C17H24ClN3O2/c1-3-12(2)19-16(22)13-8-10-21(11-9-13)17(23)20-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m1/s1
- InChI Key
- OEJYAIWSYZTJKZ-GFCCVEGCSA-N
- SMILES
- CC[C@@H](C)NC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000004965524
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 3.225 |
| LogS | -3.865 | LogD | 3.316 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.266 | Pgp substrate | 0.986 |
| HIA | 0.947 | F20 % | 0.991 |
| F30 % | 0.776 | Caco-2 | -4.791 |
| MDCK | -5.795 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.394 | PPB | 73.277 |
| VD | 0.938 | Fu | 0.983 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.651 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.7 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.155 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.743 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 3.14 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.256 | Hepatotoxicity | 0.702 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.339 |
| FDAMDD | 0.492 | Skin Sensitization | 0.783 |
| Carcinogenicity | 0.341 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.527 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.219 | IGC50 | 2.528 |
| LC50FM | -0.64 | LC50DM | 2.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.032 | NR-Aromatase | 0.042 |
| NR-ER | 0.331 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.245 | SR-ARE | 0.717 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.091 |
| SR-MMP | 0.134 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.