Compound information
- Natural Products
- ZC280507
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- 4-cyclopropyl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H18N4O/c18-13(15-11-2-1-5-14-10-11)17-8-6-16(7-9-17)12-3-4-12/h1-2,5,10,12H,3-4,6-9H2,(H,15,18)
- InChI Key
- BXVJTGNBCSSWLK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C2CC2)CC1
- Source
- ZINC000049396504
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 0.667 |
| LogS | -1.281 | LogD | 1.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.886 |
| HIA | 0.867 | F20 % | 0.991 |
| F30 % | 0.858 | Caco-2 | -4.736 |
| MDCK | -5.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.378 | PPB | 41.115 |
| VD | 1.026 | Fu | 0.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.68 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.088 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.513 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.618 | CYP2D6 inhibitor | 0.336 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.311 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 6.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.5 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.461 |
| FDAMDD | 0.509 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.355 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.125 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.109 | IGC50 | 1.769 |
| LC50FM | -4.867 | LC50DM | -3.725 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.248 | NR-Aromatase | 0.015 |
| NR-ER | 0.279 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.091 |
| SR-MMP | 0.009 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.