Compound information
- Natural Products
- ZC735245
- Molecular Formula
- C8H8N4O
- Molecular Weight
- 176.069810876 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolyl)triazirine-1-carboxamide
- InChI
- InChI=1S/C8H8N4O/c1-6-2-4-7(5-3-6)9-8(13)12-10-11-12/h2-5H,1H3,(H,9,13)
- InChI Key
- QVEMJJYKDARWLO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2N=N2)cc1
- Source
- ZINC000000401683
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.83 Å2 | LogP | 2.7 |
| LogS | -4.189 | LogD | 2.495 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.245 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.879 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 69.345 |
| VD | 0.503 | Fu | 0.436 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.774 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.137 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.272 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.978 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.972 | CL | 2.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.61 | Rat Oral Acute Toxicity | 0.979 |
| FDAMDD | 0.252 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.831 | IGC50 | 2.015 |
| LC50FM | 3.571 | LC50DM | 4.864 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.912 | NR-Aromatase | 0.09 |
| NR-ER | 0.466 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.474 | SR-ARE | 0.533 |
| SR-ATAD5 | 0.502 | SR-HSE | 0.146 |
| SR-MMP | 0.468 | SR-p53 | 0.454 |
Similar covalent drugs
No similar covalent drugs found for this compound.