Compound information
- Natural Products
- ZC186782
- Molecular Formula
- C10H12N2O2
- Molecular Weight
- 192.089877624 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)aziridine-1-carboxamide
- InChI
- InChI=1S/C10H12N2O2/c1-14-9-4-2-8(3-5-9)11-10(13)12-6-7-12/h2-5H,6-7H2,1H3,(H,11,13)
- InChI Key
- GBDLUTIVVYJERP-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CC2)cc1
- Source
- ZINC000001708398
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.34 Å2 | LogP | 1.342 |
| LogS | -2.358 | LogD | 1.511 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.383 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.671 | Caco-2 | -4.591 |
| MDCK | -4.888 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.887 | PPB | 64.58 |
| VD | 0.801 | Fu | 0.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.799 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.277 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.742 | CL | 9.861 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.235 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.14 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.245 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.022 |
| Eye Irritation | 0.288 | Respiratory Toxicity | 0.51 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.155 | IGC50 | 2.36 |
| LC50FM | 1.99 | LC50DM | 0.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.882 | NR-Aromatase | 0.033 |
| NR-ER | 0.566 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.231 | SR-ARE | 0.516 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.085 |
| SR-MMP | 0.044 | SR-p53 | 0.253 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.