Compound information
- Natural Products
- ZC770972
- Molecular Formula
- C15H22N2
- Molecular Weight
- 230.178298704 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-N-cyclopropyl-piperidin-4-amine
- InChI
- InChI=1S/C15H22N2/c1-2-4-13(5-3-1)12-17-10-8-15(9-11-17)16-14-6-7-14/h1-5,14-16H,6-12H2
- InChI Key
- GARBAAKWXMLSOF-UHFFFAOYSA-N
- SMILES
- c1ccc(CN2CCC(NC3CC3)CC2)cc1
- Source
- ZINC000000153942
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 15.27 Å2 | LogP | 2.451 |
| LogS | -2.6 | LogD | 2.415 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.986 |
| HIA | 0.942 | F20 % | 0.994 |
| F30 % | 0.817 | Caco-2 | -4.784 |
| MDCK | -5.016 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.85 | PPB | 45.545 |
| VD | 2.129 | Fu | -0.1 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.868 |
| CYP2C19 inhibitor | 0.231 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.401 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.049 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.717 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.034 | CL | 11.531 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.211 | Hepatotoxicity | 0.273 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.391 |
| FDAMDD | 0.739 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.319 |
| Eye Irritation | 0.631 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.339 | IGC50 | 2.658 |
| LC50FM | 2.988 | LC50DM | 0.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.512 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.006 | NR-Aromatase | 0.021 |
| NR-ER | 0.309 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.16 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.298 |
| SR-MMP | 0.01 | SR-p53 | 0.056 |
Similar covalent drugs
No similar covalent drugs found for this compound.