Compound information
- Natural Products
- ZC1722053
- Molecular Formula
- C16H19NO3
- Molecular Weight
- 273.136493468 g/mol
- Structure
-
- IUPAC Name
- cyclohexyl 4-(prop-2-enoylamino)benzoate
- InChI
- InChI=1S/C16H19NO3/c1-2-15(18)17-13-10-8-12(9-11-13)16(19)20-14-6-4-3-5-7-14/h2,8-11,14H,1,3-7H2,(H,17,18)
- InChI Key
- IONDOTSKFDGINB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
- Source
- ZINC000917527913
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.964 |
| LogS | -4.576 | LogD | 3.601 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.1 |
| HIA | 0.964 | F20 % | 0.704 |
| F30 % | 0.012 | Caco-2 | -4.427 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.765 | PPB | 74.149 |
| VD | 0.876 | Fu | 1.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.772 | CYP1A2 substrate | 0.417 |
| CYP2A6 substrate | 0.575 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.865 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.541 | CYP2C9 inhibitor | 0.342 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.198 |
| CYP2D6 substrate | 0.179 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.062 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.688 | CL | 8.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.184 | Hepatotoxicity | 0.539 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.123 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.845 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.621 | IGC50 | 4.38 |
| LC50FM | 5.275 | LC50DM | 4.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.221 | NR-Aromatase | 0.113 |
| NR-ER | 0.771 | NR-ER-LBD | 0.64 |
| NR-PPAR-gamma | 0.881 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.765 | SR-HSE | 0.646 |
| SR-MMP | 0.934 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.