Compound information
- Natural Products
- ZC765392
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[[(3R)-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-/m1/s1
- InChI Key
- FYVDYOFTCRULKX-CYBMUJFWSA-N
- SMILES
- C=CC(=O)NC[C@H]1CCCN(c2ccccc2)C1
- Source
- ZINC000863971118
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 | 3.26 |
| LogS | -3.057 | LogD | 2.19 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.952 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.228 | Caco-2 | -4.628 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 67.774 |
| VD | 0.892 | Fu | 0.544 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.67 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.553 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.737 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.742 | CL | 5.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.793 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.366 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.973 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.48 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.131 | IGC50 | 3.422 |
| LC50FM | 3.739 | LC50DM | 4.118 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.006 | NR-Aromatase | 0.028 |
| NR-ER | 0.307 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.459 | SR-HSE | 0.153 |
| SR-MMP | 0.11 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.