Compound information
- Natural Products
- ZC1335971
- Molecular Formula
- C13H17NO
- Molecular Weight
- 203.131014164 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(1S)-1-methylpropyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C13H17NO/c1-4-10(3)11-8-6-7-9-12(11)14-13(15)5-2/h5-10H,2,4H2,1,3H3,(H,14,15)/t10-/m0/s1
- InChI Key
- UMJIGZZXDYWTQA-JTQLQIEISA-N
- SMILES
- C=CC(=O)Nc1ccccc1[C@@H](C)CC
- Source
- ZINC000041639839
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.321 |
| LogS | -3.923 | LogD | 2.978 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.491 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.655 | Caco-2 | -4.592 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 77.53 |
| VD | 0.887 | Fu | 1.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.707 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.211 | CYP2C19 substrate | 0.91 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.365 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.928 | CYP2E1 substrate | 0.741 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.527 | CL | 10.642 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.653 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.3 |
| FDAMDD | 0.35 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.397 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.49 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.89 | IGC50 | 2.947 |
| LC50FM | 5.528 | LC50DM | 5.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.28 | NR-Aromatase | 0.082 |
| NR-ER | 0.361 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.428 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.179 |
| SR-MMP | 0.323 | SR-p53 | 0.664 |
Similar covalent drugs
No similar covalent drugs found for this compound.