Compound information
- Natural Products
- ZC732291
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- benzyl azetidine-1-carboxylate
- InChI
- InChI=1S/C11H13NO2/c13-11(12-7-4-8-12)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
- InChI Key
- WXOQIRHYGZFGBS-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC1
- Source
- ZINC000080524557
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 2.251 |
| LogS | -2.275 | LogD | 2.244 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.007 |
| HIA | 0.97 | F20 % | 0.977 |
| F30 % | 0.412 | Caco-2 | -4.291 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.594 | PPB | 74.037 |
| VD | 1.696 | Fu | 0.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.971 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.728 |
| CYP2C9 substrate | 0.162 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.798 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.683 | CL | 6.163 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.564 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.173 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.228 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.511 | Eye Corrosion | 0.034 |
| Eye Irritation | 0.68 | Respiratory Toxicity | 0.213 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.483 | IGC50 | 3.377 |
| LC50FM | 3.29 | LC50DM | 4.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.022 | NR-Aromatase | 0.027 |
| NR-ER | 0.235 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.174 |
| SR-MMP | 0.005 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.