Compound information
- Natural Products
- ZC190805
- Molecular Formula
- C9H10N2O
- Molecular Weight
- 162.07931294 g/mol
- Structure
-
- IUPAC Name
- N-phenylaziridine-1-carboxamide
- InChI
- InChI=1S/C9H10N2O/c12-9(11-6-7-11)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
- InChI Key
- ZYPIAZBAHRUTGU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CC1
- Source
- ZINC000001682091
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.11 Å2 | LogP | 1.182 |
| LogS | -1.852 | LogD | 1.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.076 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.823 | Caco-2 | -4.57 |
| MDCK | -4.93 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.881 | PPB | 66.797 |
| VD | 0.534 | Fu | 0.318 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.364 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.31 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.313 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.71 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 7.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.703 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.157 |
| FDAMDD | 0.102 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.044 |
| Eye Irritation | 0.81 | Respiratory Toxicity | 0.52 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.034 | IGC50 | 2.495 |
| LC50FM | 2.414 | LC50DM | 2.239 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.771 | NR-Aromatase | 0.031 |
| NR-ER | 0.444 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.412 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.11 |
| SR-MMP | 0.026 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.