Compound information
- Natural Products
- ZC971232
- Molecular Formula
- C17H17FN4O2
- Molecular Weight
- 328.133554004 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(pyridine-3-carbonyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17FN4O2/c18-14-4-1-5-15(11-14)20-17(24)22-9-7-21(8-10-22)16(23)13-3-2-6-19-12-13/h1-6,11-12H,7-10H2,(H,20,24)
- InChI Key
- QRIKHEZVCGIDLT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(C(=O)c2cccnc2)CC1
- Source
- ZINC000095351902
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 1.271 |
| LogS | -2.479 | LogD | 1.66 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.774 | Pgp substrate | 0.588 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.754 | Caco-2 | -4.859 |
| MDCK | -5.213 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 84.208 |
| VD | 0.681 | Fu | 0.967 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.084 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.611 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.558 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.587 |
| CYP2C9 substrate | 0.329 | CYP2D6 inhibitor | 0.304 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.482 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 1.163 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.396 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.642 |
| FDAMDD | 0.449 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.716 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.316 | IGC50 | 2.331 |
| LC50FM | -7.505 | LC50DM | -5.66 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.768 | NR-Aromatase | 0.025 |
| NR-ER | 0.563 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.124 |
| SR-MMP | 0.014 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.