Compound information
- Natural Products
- ZC509397
- Molecular Formula
- C16H18FN5O2
- Molecular Weight
- 331.144453036 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18FN5O2/c1-24-15-10-14(18-11-19-15)20-16(23)22-8-6-21(7-9-22)13-5-3-2-4-12(13)17/h2-5,10-11H,6-9H2,1H3,(H,18,19,20,23)
- InChI Key
- KNBRCCRCMZVMHP-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(c3ccccc3F)CC2)ncn1
- Source
- ZINC000182197691
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 2.515 |
| LogS | -3.634 | LogD | 2.721 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.84 | Pgp substrate | 0.709 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.956 | Caco-2 | -4.744 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.129 | PPB | 92.378 |
| VD | 0.749 | Fu | 0.95 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.123 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.376 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.61 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.77 | CL | 5.633 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.913 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.528 |
| FDAMDD | 0.393 | Skin Sensitization | 0.228 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.688 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.337 | IGC50 | 2.139 |
| LC50FM | -5.079 | LC50DM | -4.777 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.832 | NR-Aromatase | 0.035 |
| NR-ER | 0.523 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.074 |
| SR-MMP | 0.034 | SR-p53 | 0.112 |
Similar covalent drugs
No similar covalent drugs found for this compound.