Compound information
- Natural Products
- ZC391125
- Molecular Formula
- C14H18N2O
- Molecular Weight
- 230.141913196 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-phenyl-3-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C14H18N2O/c1-2-14(17)15-12-7-6-10-16(11-12)13-8-4-3-5-9-13/h2-5,8-9,12H,1,6-7,10-11H2,(H,15,17)/t12-/m0/s1
- InChI Key
- TUBMTAYWLPIEEM-LBPRGKRZSA-N
- SMILES
- C=CC(=O)N[C@H]1CCCN(c2ccccc2)C1
- Source
- ZINC000848979315
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.559 |
| LogS | -3.042 | LogD | 2.11 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.983 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.808 | Caco-2 | -4.846 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 81.758 |
| VD | 1.236 | Fu | 0.547 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.656 | CYP1A2 substrate | 0.533 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.36 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.676 | CL | 7.775 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.231 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.506 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.131 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.626 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.006 | IGC50 | 3.004 |
| LC50FM | 3.081 | LC50DM | 2.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.006 | NR-Aromatase | 0.038 |
| NR-ER | 0.365 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.382 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.582 | SR-HSE | 0.146 |
| SR-MMP | 0.034 | SR-p53 | 0.199 |
Similar covalent drugs
No similar covalent drugs found for this compound.