Compound information
- Natural Products
- ZC3075405
- Molecular Formula
- C20H21F3N2O
- Molecular Weight
- 362.160597952 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C20H21F3N2O/c21-20(22,23)17-7-4-8-18(14-17)24-19(26)25-11-9-16(10-12-25)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,24,26)
- InChI Key
- SRXBIKJZICTIQK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000003137056
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 4.998 |
| LogS | -5.707 | LogD | 4.389 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.692 | Pgp substrate | 0.735 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -4.955 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 98.308 |
| VD | 0.979 | Fu | 2.503 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.814 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.915 |
| CYP2C9 substrate | 0.253 | CYP2D6 inhibitor | 0.932 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.713 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.138 | CL | 8.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.937 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.818 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.19 | IGC50 | 4.336 |
| LC50FM | 3.824 | LC50DM | 6.306 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.34 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.715 | NR-Aromatase | 0.301 |
| NR-ER | 0.534 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.555 | SR-ARE | 0.722 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.277 |
| SR-MMP | 0.919 | SR-p53 | 0.459 |
Similar covalent drugs
No similar covalent drugs found for this compound.