Compound information
- Natural Products
- ZC3117653
- Molecular Formula
- C26H43NO3
- Molecular Weight
- 417.324294236 g/mol
- Structure
-
- IUPAC Name
- N-(2-hexadecoxyphenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-24(25)27-26(29)22-23(2)28/h16-17,19-20H,3-15,18,21-22H2,1-2H3,(H,27,29)
- InChI Key
- SBHCWTHAYDWYGI-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)CC(C)=O
- Source
- ZINC000100969911
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 19 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 7.922 |
| LogS | -6.73 | LogD | 4.936 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.02 |
| HIA | 0.968 | F20 % | 0.07 |
| F30 % | 0.002 | Caco-2 | -4.493 |
| MDCK | -4.594 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.442 | PPB | 94.118 |
| VD | 1.299 | Fu | 2.536 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.275 |
| CYP2A6 substrate | 0.283 | CYP2B6 substrate | 0.505 |
| CYP2C19 inhibitor | 0.346 | CYP2C19 substrate | 0.432 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.448 |
| CYP2D6 substrate | 0.135 | CYP2E1 substrate | 0.846 |
| CYP3A4 inhibitor | 0.291 | CYP3A4 substrate | 0.076 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.28 | CL | 4.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.859 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.039 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.577 | Respiratory Toxicity | 0.523 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.535 | IGC50 | 6.104 |
| LC50FM | 3.63 | LC50DM | 5.614 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.256 | NR-Aromatase | 0.114 |
| NR-ER | 0.372 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.308 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.55 |
| SR-MMP | 0.087 | SR-p53 | 0.289 |
Similar covalent drugs
No similar covalent drugs found for this compound.