Compound information
- Natural Products
- ZC324365
- Molecular Formula
- C13H15N5O3
- Molecular Weight
- 289.11748934 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C13H15N5O3/c1-17(2)13(19)21-11-5-4-10(6-12(11)20-3)7-16-18-8-14-15-9-18/h4-9H,1-3H3/b16-7+
- InChI Key
- UTGFXEATIZSYBQ-FRKPEAEDSA-N
- SMILES
- COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C
- Source
- ZINC000000170585
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 81.84 Å2 | LogP | 1.215 |
| LogS | -3.8 | LogD | -0.297 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.009 |
| HIA | 0.899 | F20 % | 0.041 |
| F30 % | 0.568 | Caco-2 | -4.629 |
| MDCK | -4.659 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.258 | PPB | 51.612 |
| VD | 0.582 | Fu | 0.33 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.044 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.958 | CL | 7.784 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.974 | Rat Oral Acute Toxicity | 0.992 |
| FDAMDD | 0.213 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.031 | Respiratory Toxicity | 0.303 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.688 | IGC50 | 3.257 |
| LC50FM | 4.085 | LC50DM | 5.886 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.232 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.347 | NR-Aromatase | 0.195 |
| NR-ER | 0.351 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.557 |
| SR-ATAD5 | 0.476 | SR-HSE | 0.051 |
| SR-MMP | 0.003 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.