Compound information
- Natural Products
- NACP44553
- Molecular Formula
- C21H31NO4
- Molecular Weight
- 361.225308472 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-11-methyl-12-(methylamino)dodec-1-ene-3,5-dione
- InChI
- InChI=1S/C21H31NO4/c1-16(15-22-2)7-5-4-6-8-18(23)14-19(24)11-9-17-10-12-20(25)21(13-17)26-3/h9-13,16,22,25H,4-8,14-15H2,1-3H3
- InChI Key
- HFPIGPKLBNLZJZ-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(C)CNC
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0092169
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 2.906 |
| LogS | -3.955 | LogD | 2.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.01 |
| HIA | 0.965 | F20 % | 0.974 |
| F30 % | 0.473 | Caco-2 | -5.117 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 28.259 |
| VD | 0.979 | Fu | 0.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.057 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.347 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.023 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.814 | CYP2E1 substrate | 0.1 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.039 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.971 | CL | 11.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.156 | Hepatotoxicity | 0.275 |
| Mutagenicity | 0.104 | Rat Oral Acute Toxicity | 0.487 |
| FDAMDD | 0.589 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.149 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.158 | IGC50 | 5.426 |
| LC50FM | 6.238 | LC50DM | 5.129 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.524 |
| NR-AhR | 0.007 | NR-Aromatase | 0.049 |
| NR-ER | 0.313 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.546 | SR-HSE | 0.504 |
| SR-MMP | 0.104 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.