Compound information
- Natural Products
- ZC394985
- Molecular Formula
- C12H16FN3O
- Molecular Weight
- 237.127740352 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-methyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C12H16FN3O/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H,14,17)
- InChI Key
- SWTRBQZIGOXQKX-UHFFFAOYSA-N
- SMILES
- CN1CCN(C(=O)Nc2cccc(F)c2)CC1
- Source
- ZINC000004799003
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.327 |
| LogS | -1.437 | LogD | 2.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.416 | Pgp substrate | 0.43 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.969 | Caco-2 | -4.665 |
| MDCK | -4.997 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 59.425 |
| VD | 1.63 | Fu | 0.147 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.155 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 7.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.179 | Hepatotoxicity | 0.687 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.824 |
| FDAMDD | 0.407 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.352 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.229 | IGC50 | 1.977 |
| LC50FM | 2.182 | LC50DM | 0.214 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.359 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.422 | NR-Aromatase | 0.017 |
| NR-ER | 0.275 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.117 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.076 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.