Compound information
- Natural Products
- ZC1024097
- Molecular Formula
- C18H18FN7O
- Molecular Weight
- 367.155686416 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18FN7O/c19-15-8-4-5-9-16(15)20-18(27)25-12-10-24(11-13-25)17-21-22-23-26(17)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,27)
- InChI Key
- QWKNOYFURZYOJC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2nnnn2-c2ccccc2)CC1
- Source
- ZINC000031661891
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 2.777 |
| LogS | -4.117 | LogD | 2.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.783 | Pgp substrate | 0.01 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.944 | Caco-2 | -4.853 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.177 | PPB | 95.459 |
| VD | 0.718 | Fu | 1.636 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.242 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.357 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.769 | CYP2C19 substrate | 0.485 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.639 |
| CYP2C9 substrate | 0.623 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.282 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 3.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.557 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.515 |
| FDAMDD | 0.159 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.396 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.237 | IGC50 | 2.815 |
| LC50FM | -1.652 | LC50DM | -5.534 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.227 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.676 | NR-Aromatase | 0.03 |
| NR-ER | 0.602 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.417 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.046 |
| SR-MMP | 0.032 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.