Compound information
- Natural Products
- NACP19159
- Molecular Formula
- C26H41NO4
- Molecular Weight
- 431.303558792 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-15-methyl-11-(methylaminomethyl)hexadec-1-ene-3,5-dione
- InChI
- InChI=1S/C26H41NO4/c1-20(2)9-8-11-22(19-27-3)10-6-5-7-12-23(28)18-24(29)15-13-21-14-16-25(30)26(17-21)31-4/h13-17,20,22,27,30H,5-12,18-19H2,1-4H3
- InChI Key
- CRLMJWIVLAYVQR-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(CNC)CCCC(C)C
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0094989
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 17 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 5.09 |
| LogS | -5.487 | LogD | 3.989 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.012 |
| HIA | 0.973 | F20 % | 0.981 |
| F30 % | 0.544 | Caco-2 | -5.071 |
| MDCK | -4.734 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 35.055 |
| VD | 0.979 | Fu | 1.071 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.139 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.307 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.303 |
| CYP2D6 substrate | 0.505 | CYP2E1 substrate | 0.096 |
| CYP3A4 inhibitor | 0.37 | CYP3A4 substrate | 0.121 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 6.759 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.657 | Hepatotoxicity | 0.324 |
| Mutagenicity | 0.305 | Rat Oral Acute Toxicity | 0.576 |
| FDAMDD | 0.496 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.367 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.093 | IGC50 | 5.594 |
| LC50FM | 6.366 | LC50DM | 5.739 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.438 |
| NR-AhR | 0.009 | NR-Aromatase | 0.074 |
| NR-ER | 0.358 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.757 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.574 |
| SR-MMP | 0.838 | SR-p53 | 0.09 |
Similar covalent drugs
No similar covalent drugs found for this compound.