Compound information
- Natural Products
- ZC402164
- Molecular Formula
- C14H18N2O
- Molecular Weight
- 230.141913196 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-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-/m1/s1
- InChI Key
- TUBMTAYWLPIEEM-GFCCVEGCSA-N
- SMILES
- C=CC(=O)N[C@@H]1CCCN(c2ccccc2)C1
- Source
- ZINC000848979286
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 | 2.82 |
| LogS | -2.902 | LogD | 2.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.993 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.804 | Caco-2 | -4.814 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 64.9 |
| VD | 1.429 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.367 | CYP1A2 substrate | 0.53 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.352 | CYP2C19 substrate | 0.756 |
| CYP2C8 substrate | 0.495 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.914 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.539 | CL | 6.057 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.251 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.469 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.054 | IGC50 | 2.968 |
| LC50FM | 3.387 | LC50DM | 4.062 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.007 | NR-Aromatase | 0.028 |
| NR-ER | 0.335 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.152 |
| SR-MMP | 0.028 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.