Compound information
- Natural Products
- ZC1628123
- Molecular Formula
- C11H8F3N
- Molecular Weight
- 211.060883916 g/mol
- Structure
-
- IUPAC Name
- 3-cyclopropyl-5-(trifluoromethyl)benzonitrile
- InChI
- InChI=1S/C11H8F3N/c12-11(13,14)10-4-7(6-15)3-9(5-10)8-1-2-8/h3-5,8H,1-2H2
- InChI Key
- AKAWMTBSHDDROI-UHFFFAOYSA-N
- SMILES
- N#Cc1cc(C2CC2)cc(C(F)(F)F)c1
- Source
- ZINC001857793500
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.79 Å2 | LogP | 3.782 |
| LogS | -4.306 | LogD | 3.602 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.388 | Pgp substrate | 0.002 |
| HIA | 0.97 | F20 % | 0.978 |
| F30 % | 0.911 | Caco-2 | -4.45 |
| MDCK | -4.812 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 96.152 |
| VD | 2.013 | Fu | 1.639 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.428 |
| CYP2C19 inhibitor | 0.751 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.407 | CYP2C9 inhibitor | 0.09 |
| CYP2C9 substrate | 0.118 | CYP2D6 inhibitor | 0.272 |
| CYP2D6 substrate | 0.343 | CYP2E1 substrate | 0.132 |
| CYP3A4 inhibitor | 0.169 | CYP3A4 substrate | 0.773 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.06 | CL | 10.334 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.14 | Rat Oral Acute Toxicity | 0.443 |
| FDAMDD | 0.963 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.191 |
| Eye Irritation | 0.797 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.481 | IGC50 | 4.04 |
| LC50FM | 4.424 | LC50DM | 6.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.006 | NR-Aromatase | 0.198 |
| NR-ER | 0.291 | NR-ER-LBD | 0.435 |
| NR-PPAR-gamma | 0.702 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.093 |
| SR-MMP | 0.035 | SR-p53 | 0.631 |
Similar covalent drugs
No similar covalent drugs found for this compound.