Compound information
- Natural Products
- ZC1550642
- Molecular Formula
- C20H23N7O
- Molecular Weight
- 377.196408356 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-methyltetrazol-5-yl)phenyl]-4-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H23N7O/c1-15-3-9-18(10-4-15)26-11-13-27(14-12-26)20(28)21-17-7-5-16(6-8-17)19-22-24-25(2)23-19/h3-10H,11-14H2,1-2H3,(H,21,28)
- InChI Key
- ATQARNRJPQLVKC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccc(-c4nnn(C)n4)cc3)CC2)cc1
- Source
- ZINC000096154029
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 3.381 |
| LogS | -4.551 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.937 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.824 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 87.977 |
| VD | 0.789 | Fu | 1.869 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.277 | CYP2B6 substrate | 0.517 |
| CYP2C19 inhibitor | 0.461 | CYP2C19 substrate | 0.609 |
| CYP2C8 substrate | 0.811 | CYP2C9 inhibitor | 0.471 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.259 |
| CYP3A4 inhibitor | 0.394 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.559 | CL | 4.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.563 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.405 |
| FDAMDD | 0.255 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.844 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.908 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.739 | IGC50 | 3.425 |
| LC50FM | -6.415 | LC50DM | -7.603 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.631 | NR-Aromatase | 0.027 |
| NR-ER | 0.751 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.571 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.683 | SR-HSE | 0.046 |
| SR-MMP | 0.12 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.