Compound information
- Natural Products
- ZC3117802
- Molecular Formula
- C25H41NO3
- Molecular Weight
- 403.308644172 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-3-oxo-octadecanamide
- InChI
- InChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)21-25(28)26-22-17-19-24(29-2)20-18-22/h17-20H,3-16,21H2,1-2H3,(H,26,28)
- InChI Key
- NDOSNAYLZYTHQD-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCC(=O)CC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000100815695
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 18 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 7.31 |
| LogS | -6.691 | LogD | 4.542 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.049 |
| HIA | 0.967 | F20 % | 0.256 |
| F30 % | 0.011 | Caco-2 | -4.599 |
| MDCK | -4.469 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.798 | PPB | 95.391 |
| VD | 0.912 | Fu | 2.154 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.086 | CYP1A2 substrate | 0.338 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.654 | CYP2C19 substrate | 0.587 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.401 |
| CYP2D6 substrate | 0.2 | CYP2E1 substrate | 0.642 |
| CYP3A4 inhibitor | 0.457 | CYP3A4 substrate | 0.049 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.426 | CL | 5.271 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.93 | Hepatotoxicity | 0.63 |
| Mutagenicity | 0.228 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.084 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.392 | Respiratory Toxicity | 0.594 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 5.967 |
| LC50FM | 3.882 | LC50DM | 5.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.105 | NR-Aromatase | 0.135 |
| NR-ER | 0.545 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.352 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.342 |
| SR-MMP | 0.434 | SR-p53 | 0.631 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.