Compound information
- Natural Products
- ZC1771040
- Molecular Formula
- C19H22FN3O
- Molecular Weight
- 327.174690544 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22FN3O/c20-17-7-4-8-18(15-17)21-19(24)23-13-11-22(12-14-23)10-9-16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,21,24)
- InChI Key
- CCMTYODJVRJZIN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(CCc2ccccc2)CC1
- Source
- ZINC000006699494
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.383 |
| LogS | -3.323 | LogD | 4.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.883 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.738 |
| MDCK | -4.887 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.712 | PPB | 96.472 |
| VD | 1.711 | Fu | 1.058 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.09 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.813 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.568 | CYP2D6 inhibitor | 0.98 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 8.284 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.501 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.767 |
| FDAMDD | 0.561 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.32 | IGC50 | 3.719 |
| LC50FM | 2.702 | LC50DM | -0.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.592 | NR-Aromatase | 0.019 |
| NR-ER | 0.318 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.105 |
| SR-MMP | 0.016 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.