Compound information
- Natural Products
- ZC2136203
- Molecular Formula
- C19H22FN3O
- Molecular Weight
- 327.174690544 g/mol
- Structure
-
- IUPAC Name
- 4-(2,3-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22FN3O/c1-14-5-3-8-18(15(14)2)22-9-11-23(12-10-22)19(24)21-17-7-4-6-16(20)13-17/h3-8,13H,9-12H2,1-2H3,(H,21,24)
- InChI Key
- GIADCAZPDXDNQJ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)c1C
- Source
- ZINC000006715742
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.196 |
| LogS | -5.16 | LogD | 4.17 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.944 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.987 | Caco-2 | -4.856 |
| MDCK | -4.828 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 99.255 |
| VD | 1.112 | Fu | 1.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.829 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.453 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.426 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.68 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.456 | CL | 4.969 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.312 |
| FDAMDD | 0.468 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.587 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 3.662 |
| LC50FM | 2.177 | LC50DM | -1.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.499 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.821 | NR-Aromatase | 0.125 |
| NR-ER | 0.531 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.272 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.481 | SR-HSE | 0.103 |
| SR-MMP | 0.133 | SR-p53 | 0.096 |
Similar covalent drugs
No similar covalent drugs found for this compound.