Compound information
- Natural Products
- ZC730362
- Molecular Formula
- C11H9NO
- Molecular Weight
- 171.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-(cyclopropanecarbonyl)benzonitrile
- InChI
- InChI=1S/C11H9NO/c12-7-8-2-1-3-10(6-8)11(13)9-4-5-9/h1-3,6,9H,4-5H2
- InChI Key
- NWFHVVYSUPIKRL-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C(=O)C2CC2)c1
- Source
- ZINC000002514267
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.195 |
| LogS | -3.086 | LogD | 2.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.019 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.947 | Caco-2 | -4.314 |
| MDCK | -4.194 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.787 | PPB | 61.474 |
| VD | 0.939 | Fu | 0.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.713 | CYP2B6 substrate | 0.766 |
| CYP2C19 inhibitor | 0.554 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.519 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.406 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.254 | CYP2E1 substrate | 0.356 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.143 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 6.758 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.419 |
| FDAMDD | 0.813 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.03 |
| Eye Irritation | 0.894 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.261 | IGC50 | 3.427 |
| LC50FM | 3.777 | LC50DM | 4.439 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.006 | NR-Aromatase | 0.052 |
| NR-ER | 0.36 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.366 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.557 | SR-HSE | 0.116 |
| SR-MMP | 0.016 | SR-p53 | 0.317 |
Similar covalent drugs
No similar covalent drugs found for this compound.