Compound information
- Natural Products
- ZC2590990
- Molecular Formula
- C18H20BrN3O
- Molecular Weight
- 373.07897436 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromophenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H20BrN3O/c19-16-4-1-5-17(12-16)21-18(23)22-9-6-14(7-10-22)11-15-3-2-8-20-13-15/h1-5,8,12-14H,6-7,9-11H2,(H,21,23)
- InChI Key
- RDZHOZRJDHEJAG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Br)c1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000095458178
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 4.028 |
| LogS | -3.655 | LogD | 3.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.703 | Pgp substrate | 0.113 |
| HIA | 0.972 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -5.028 |
| MDCK | -5.291 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.216 | PPB | 96.599 |
| VD | 0.65 | Fu | 1.304 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.92 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.901 |
| CYP2C9 substrate | 0.117 | CYP2D6 inhibitor | 0.951 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.69 |
| CYP3A4 inhibitor | 0.895 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 7.799 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.753 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.562 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.603 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.893 | IGC50 | 4.24 |
| LC50FM | 4.093 | LC50DM | 4.967 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.727 | NR-Aromatase | 0.849 |
| NR-ER | 0.34 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.489 |
| SR-MMP | 0.924 | SR-p53 | 0.095 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.