Compound information
- Natural Products
- ZC191603
- Molecular Formula
- C10H11NO2
- Molecular Weight
- 177.078978592 g/mol
- Structure
-
- IUPAC Name
- benzyl aziridine-1-carboxylate
- InChI
- InChI=1S/C10H11NO2/c12-10(11-6-7-11)13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
- InChI Key
- PFXWAZGPFWJKBF-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CC1
- Source
- ZINC000033992229
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.31 Å2 | LogP | 2.0 |
| LogS | -2.048 | LogD | 2.172 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.006 |
| HIA | 0.969 | F20 % | 0.986 |
| F30 % | 0.722 | Caco-2 | -4.288 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.244 | PPB | 67.764 |
| VD | 1.565 | Fu | 0.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.849 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.727 |
| CYP2C9 substrate | 0.458 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.625 | CYP2E1 substrate | 0.808 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 6.247 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.155 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.159 | Rat Oral Acute Toxicity | 0.214 |
| FDAMDD | 0.236 | Skin Sensitization | 0.925 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.058 |
| Eye Irritation | 0.638 | Respiratory Toxicity | 0.153 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 3.05 |
| LC50FM | 3.081 | LC50DM | 3.472 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.018 | NR-Aromatase | 0.026 |
| NR-ER | 0.251 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.156 |
| SR-MMP | 0.004 | SR-p53 | 0.013 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.