Compound information
- Natural Products
- ZC1866961
- Molecular Formula
- C18H21ClN4O2
- Molecular Weight
- 360.135303592 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-2-methoxy-phenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21ClN4O2/c1-25-17-3-2-15(19)12-16(17)21-18(24)23-10-8-22(9-11-23)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3,(H,21,24)
- InChI Key
- GVCMROOYQBGLAU-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000020544023
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 2.49 |
| LogS | -2.873 | LogD | 2.998 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.92 | Pgp substrate | 0.901 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.548 |
| MDCK | -4.987 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.841 | PPB | 84.117 |
| VD | 1.114 | Fu | 0.606 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.821 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.936 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.88 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 9.988 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.919 | Hepatotoxicity | 0.81 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.89 |
| FDAMDD | 0.454 | Skin Sensitization | 0.922 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.699 | IGC50 | 2.549 |
| LC50FM | 1.542 | LC50DM | -2.276 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.314 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.842 | NR-Aromatase | 0.075 |
| NR-ER | 0.339 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.206 |
| SR-MMP | 0.019 | SR-p53 | 0.102 |
Similar covalent drugs
No similar covalent drugs found for this compound.