Compound information
- Natural Products
- ZC3065075
- Molecular Formula
- C15H7F6NO
- Molecular Weight
- 331.043183164 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]prop-2-enenitrile
- InChI
- InChI=1S/C15H7F6NO/c16-14(17,18)10-6-9(7-11(8-10)15(19,20)21)13-4-3-12(23-13)2-1-5-22/h1-4,6-8H/b2-1-
- InChI Key
- QOOXKGVZACWCAL-UPHRSURJSA-N
- SMILES
- N#C/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
- Source
- ZINC000006005378
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.93 Å2 | LogP | 4.339 |
| LogS | -6.183 | LogD | 4.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.55 | Pgp substrate | 0.007 |
| HIA | 0.978 | F20 % | 0.983 |
| F30 % | 0.965 | Caco-2 | -5.169 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 98.5 |
| VD | 2.527 | Fu | 1.396 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.645 | CYP2B6 substrate | 0.361 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.258 | CYP2C9 inhibitor | 0.438 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.367 |
| CYP2D6 substrate | 0.129 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.75 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.054 | CL | 8.709 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.502 |
| FDAMDD | 0.874 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.46 | Respiratory Toxicity | 0.422 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.385 | IGC50 | 4.267 |
| LC50FM | 5.948 | LC50DM | 7.575 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.021 | NR-Aromatase | 0.136 |
| NR-ER | 0.243 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.623 | SR-ARE | 0.696 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.069 |
| SR-MMP | 0.039 | SR-p53 | 0.608 |
Similar covalent drugs
No similar covalent drugs found for this compound.