Compound information
- Natural Products
- ZC765694
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[[(3S)-1-phenyl-3-piperidyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N2O/c1-2-15(18)16-11-13-7-6-10-17(12-13)14-8-4-3-5-9-14/h2-5,8-9,13H,1,6-7,10-12H2,(H,16,18)/t13-/m0/s1
- InChI Key
- FYVDYOFTCRULKX-ZDUSSCGKSA-N
- SMILES
- C=CC(=O)NC[C@@H]1CCCN(c2ccccc2)C1
- Source
- ZINC000863971119
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.108 |
| LogS | -3.171 | LogD | 2.559 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.391 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.168 | Caco-2 | -4.676 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 78.05 |
| VD | 0.636 | Fu | 0.759 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.074 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.894 | CYP2B6 substrate | 0.778 |
| CYP2C19 inhibitor | 0.683 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.648 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.803 | CL | 7.203 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.417 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.437 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.955 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.136 | IGC50 | 3.298 |
| LC50FM | 3.637 | LC50DM | 1.438 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.005 | NR-Aromatase | 0.045 |
| NR-ER | 0.344 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.579 | SR-HSE | 0.167 |
| SR-MMP | 0.192 | SR-p53 | 0.109 |
Similar covalent drugs
No similar covalent drugs found for this compound.