Compound information
- Natural Products
- ZC3064107
- Molecular Formula
- C15H7F6NO
- Molecular Weight
- 331.043183164 g/mol
- Structure
-
- IUPAC Name
- (E)-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-OWOJBTEDSA-N
- SMILES
- N#C/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
- Source
- ZINC000006513066
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 | 4.516 |
| LogS | -6.105 | LogD | 4.125 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.211 | Pgp substrate | 0.032 |
| HIA | 0.98 | F20 % | 0.973 |
| F30 % | 0.976 | Caco-2 | -5.09 |
| MDCK | -4.869 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.942 |
| VD | 3.168 | Fu | 2.116 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.359 |
| CYP2C19 inhibitor | 0.227 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.276 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.584 |
| CYP2D6 substrate | 0.121 | CYP2E1 substrate | 0.442 |
| CYP3A4 inhibitor | 0.629 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.034 | CL | 8.388 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.356 |
| FDAMDD | 0.904 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.603 | Respiratory Toxicity | 0.701 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.411 | IGC50 | 4.628 |
| LC50FM | 5.968 | LC50DM | 7.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.539 |
| NR-AhR | 0.502 | NR-Aromatase | 0.636 |
| NR-ER | 0.768 | NR-ER-LBD | 0.846 |
| NR-PPAR-gamma | 0.978 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.825 | SR-HSE | 0.833 |
| SR-MMP | 0.9 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.