Compound information
- Natural Products
- ZC887712
- Molecular Formula
- C18H22N4O
- Molecular Weight
- 310.179361324 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O/c23-18(20-14-16-4-2-1-3-5-16)22-12-10-21(11-13-22)15-17-6-8-19-9-7-17/h1-9H,10-15H2,(H,20,23)
- InChI Key
- SMILMFOIMFCEQP-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccccc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000025099488
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.405 |
| LogS | -2.32 | LogD | 1.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.36 | Pgp substrate | 0.989 |
| HIA | 0.958 | F20 % | 0.926 |
| F30 % | 0.191 | Caco-2 | -4.545 |
| MDCK | -5.042 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.328 | PPB | 47.803 |
| VD | 1.281 | Fu | 0.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.178 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.947 |
| CYP2C9 substrate | 0.422 | CYP2D6 inhibitor | 0.991 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.72 |
| CYP3A4 inhibitor | 0.395 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.752 | CL | 5.031 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.424 | Hepatotoxicity | 0.582 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.775 |
| FDAMDD | 0.464 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 3.298 |
| LC50FM | 1.585 | LC50DM | -4.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.13 | NR-Aromatase | 0.021 |
| NR-ER | 0.312 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.645 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.213 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.