Compound information
- Natural Products
- ZC1331224
- Molecular Formula
- C13H17NO
- Molecular Weight
- 203.131014164 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(1R)-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-/m1/s1
- InChI Key
- UMJIGZZXDYWTQA-SNVBAGLBSA-N
- SMILES
- C=CC(=O)Nc1ccccc1[C@H](C)CC
- Source
- ZINC000041639837
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 | 3.383 |
| LogS | -4.002 | LogD | 3.154 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.152 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.655 | Caco-2 | -4.597 |
| MDCK | -4.558 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.823 | PPB | 72.562 |
| VD | 0.82 | Fu | 1.502 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.483 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.764 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.152 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.633 | CYP2E1 substrate | 0.859 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 9.113 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.34 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.178 |
| FDAMDD | 0.293 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.485 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.339 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.102 | IGC50 | 3.326 |
| LC50FM | 5.572 | LC50DM | 4.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.198 | NR-Aromatase | 0.089 |
| NR-ER | 0.304 | NR-ER-LBD | 0.429 |
| NR-PPAR-gamma | 0.709 | SR-ARE | 0.421 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.148 |
| SR-MMP | 0.119 | SR-p53 | 0.569 |
Similar covalent drugs
No similar covalent drugs found for this compound.