Compound information
- Natural Products
- ZC393448
- Molecular Formula
- C13H16N2O
- Molecular Weight
- 216.126263132 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-phenylpyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C13H16N2O/c1-2-13(16)14-11-8-9-15(10-11)12-6-4-3-5-7-12/h2-7,11H,1,8-10H2,(H,14,16)/t11-/m0/s1
- InChI Key
- PGJQDJCCVFTOHK-NSHDSACASA-N
- SMILES
- C=CC(=O)N[C@H]1CCN(c2ccccc2)C1
- Source
- ZINC000848979210
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.024 |
| LogS | -2.465 | LogD | 1.761 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.954 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.732 | Caco-2 | -4.942 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 79.594 |
| VD | 1.098 | Fu | 0.394 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.486 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 7.728 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.516 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.442 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.636 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.031 | IGC50 | 2.824 |
| LC50FM | 2.714 | LC50DM | 0.728 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.005 | NR-Aromatase | 0.034 |
| NR-ER | 0.327 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.339 | SR-ARE | 0.767 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.129 |
| SR-MMP | 0.021 | SR-p53 | 0.12 |
Similar covalent drugs
No similar covalent drugs found for this compound.