Compound information
- Natural Products
- ZC732326
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- benzyl N-cyclopropylcarbamate
- InChI
- InChI=1S/C11H13NO2/c13-11(12-10-6-7-10)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
- InChI Key
- ANHOWPBVPPIHML-UHFFFAOYSA-N
- SMILES
- O=C(NC1CC1)OCc1ccccc1
- Source
- ZINC000039406748
Warheads
- Cyclopropane
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.241 |
| LogS | -2.606 | LogD | 2.224 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.256 |
| HIA | 0.966 | F20 % | 0.996 |
| F30 % | 0.51 | Caco-2 | -4.523 |
| MDCK | -4.642 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 71.853 |
| VD | 1.392 | Fu | 0.437 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.684 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.133 |
| CYP2C9 substrate | 0.168 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.219 | CYP3A4 substrate | 0.499 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.427 | CL | 6.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.224 | Skin Sensitization | 0.303 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.302 | IGC50 | 2.677 |
| LC50FM | 3.278 | LC50DM | 5.074 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.003 | NR-Aromatase | 0.041 |
| NR-ER | 0.25 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.217 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.203 |
| SR-MMP | 0.011 | SR-p53 | 0.021 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.