Compound information
- Natural Products
- ZC807547
- Molecular Formula
- C14H20ClN3O
- Molecular Weight
- 281.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-ethyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C14H20ClN3O/c1-3-16-14(19)18-8-6-17(7-9-18)13-10-12(15)5-4-11(13)2/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)
- InChI Key
- KFFPNBMUPXRKSL-UHFFFAOYSA-N
- SMILES
- CCNC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000008704452
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.977 |
| LogS | -3.467 | LogD | 3.073 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.688 | Pgp substrate | 0.993 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -4.573 |
| MDCK | -4.994 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.884 | PPB | 91.743 |
| VD | 0.792 | Fu | 0.693 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.629 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.735 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.154 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.229 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 3.975 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.427 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.46 |
| FDAMDD | 0.316 | Skin Sensitization | 0.124 |
| Carcinogenicity | 0.923 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.146 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.235 | IGC50 | 2.907 |
| LC50FM | 1.864 | LC50DM | -3.123 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.11 | NR-Aromatase | 0.032 |
| NR-ER | 0.318 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.571 |
| SR-ATAD5 | 0.339 | SR-HSE | 0.084 |
| SR-MMP | 0.009 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.