Compound information
- Natural Products
- ZC1126186
- Molecular Formula
- C19H21N7O2
- Molecular Weight
- 379.175672912 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21N7O2/c1-28-17-9-7-15(8-10-17)20-19(27)25-13-11-24(12-14-25)18-21-22-23-26(18)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,27)
- InChI Key
- MXJOPOOYFFCTKV-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1
- Source
- ZINC000001361396
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.41 Å2 | LogP | 2.545 |
| LogS | -4.111 | LogD | 2.824 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.367 | Pgp substrate | 0.02 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.837 | Caco-2 | -5.015 |
| MDCK | -5.078 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.258 | PPB | 92.462 |
| VD | 0.675 | Fu | 1.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.053 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.265 | CYP2B6 substrate | 0.493 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.568 |
| CYP2C8 substrate | 0.68 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.846 | CYP2D6 inhibitor | 0.107 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.137 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 5.332 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.861 | Hepatotoxicity | 0.795 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.199 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.597 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.357 | IGC50 | 3.436 |
| LC50FM | -4.553 | LC50DM | -7.525 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.639 | NR-Aromatase | 0.031 |
| NR-ER | 0.732 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.396 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.047 |
| SR-MMP | 0.076 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.