Compound information
- Natural Products
- ZC2299923
- Molecular Formula
- C21H23N5O2
- Molecular Weight
- 377.185174976 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C21H23N5O2/c1-28-18-9-7-17(8-10-18)22-21(27)26-13-11-16(12-14-26)20-23-19(24-25-20)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,22,27)(H,23,24,25)
- InChI Key
- NCDRHWFZRKZBRL-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)cc1
- Source
- ZINC000058279279
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.14 Å2 | LogP | 3.682 |
| LogS | -4.671 | LogD | 3.72 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.912 | Pgp substrate | 0.962 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.909 | Caco-2 | -5.013 |
| MDCK | -5.133 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 93.411 |
| VD | 1.061 | Fu | 1.965 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.279 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.247 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.515 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.213 | CL | 7.653 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.857 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.675 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.581 | Skin Sensitization | 0.035 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.59 | IGC50 | 3.626 |
| LC50FM | -3.643 | LC50DM | -0.737 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.745 | NR-Aromatase | 0.081 |
| NR-ER | 0.799 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.085 |
| SR-MMP | 0.22 | SR-p53 | 0.46 |
Similar covalent drugs
No similar covalent drugs found for this compound.