Compound information
- Natural Products
- ZC735262
- Molecular Formula
- C9H9ClN2O
- Molecular Weight
- 196.040340588 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)aziridine-1-carboxamide
- InChI
- InChI=1S/C9H9ClN2O/c10-7-1-3-8(4-2-7)11-9(13)12-5-6-12/h1-4H,5-6H2,(H,11,13)
- InChI Key
- SITOMVXCTAPIHJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CC1
- Source
- ZINC000001708100
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.11 Å2 | LogP | 2.258 |
| LogS | -2.879 | LogD | 2.377 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.099 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.94 | Caco-2 | -4.587 |
| MDCK | -4.912 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.914 | PPB | 82.76 |
| VD | 0.833 | Fu | 0.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.82 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.48 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.666 | CL | 7.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.438 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.244 |
| FDAMDD | 0.315 | Skin Sensitization | 0.862 |
| Carcinogenicity | 0.898 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.191 | Respiratory Toxicity | 0.48 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.267 | IGC50 | 3.205 |
| LC50FM | 2.642 | LC50DM | 2.131 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.888 | NR-Aromatase | 0.041 |
| NR-ER | 0.446 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.28 | SR-ARE | 0.763 |
| SR-ATAD5 | 0.472 | SR-HSE | 0.103 |
| SR-MMP | 0.174 | SR-p53 | 0.38 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.