Compound information
- Natural Products
- NACP126068
- Molecular Formula
- C28H42O6
- Molecular Weight
- 474.298139064 g/mol
- Structure
-
- IUPAC Name
- methyl 17-[3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyloxy]heptadec-2-enoate
- InChI
- InChI=1S/C28H42O6/c1-32-26-23-24(18-20-25(26)29)19-21-28(31)34-22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27(30)33-2/h15,17-21,23,29H,3-14,16,22H2,1-2H3
- InChI Key
- SRBNLZGRVJNNGC-UHFFFAOYSA-N
- SMILES
- O=C(OC)C=CCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(O)C(OC)=C1
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0187906
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 19 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.06 Å2 | LogP | 7.641 |
| LogS | -7.021 | LogD | 4.338 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.953 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.008 |
| F30 % | 0.0 | Caco-2 | -4.88 |
| MDCK | -4.519 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.864 | PPB | 90.596 |
| VD | 0.747 | Fu | 2.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.32 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.479 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.37 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.458 |
| CYP2D6 substrate | 0.198 | CYP2E1 substrate | 0.393 |
| CYP3A4 inhibitor | 0.525 | CYP3A4 substrate | 0.008 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 5.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.444 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.346 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.568 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.885 | IGC50 | 6.45 |
| LC50FM | 5.189 | LC50DM | 5.996 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.533 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.034 | NR-Aromatase | 0.69 |
| NR-ER | 0.861 | NR-ER-LBD | 0.682 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.7 |
| SR-ATAD5 | 0.693 | SR-HSE | 0.961 |
| SR-MMP | 0.397 | SR-p53 | 0.738 |
Similar covalent drugs
No similar covalent drugs found for this compound.