Compound information
- Natural Products
- NACP31273
- Molecular Formula
- C16H20O3
- Molecular Weight
- 260.1412445 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dihydroxyphenyl)deca-1,3-dien-5-one
- InChI
- InChI=1S/C16H20O3/c1-2-3-4-8-14(17)9-6-5-7-13-10-11-15(18)16(19)12-13/h5-7,9-12,18-19H,2-4,8H2,1H3
- InChI Key
- FIXKGWSAHWHSMT-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CC1=CC=C(O)C(O)=C1)CCCCC
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Benzenediols
- Source
- CNP0199501
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 3.742 |
| LogS | -3.346 | LogD | 3.493 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.827 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.202 |
| F30 % | 0.128 | Caco-2 | -4.907 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 82.713 |
| VD | 1.397 | Fu | 0.951 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.937 | CYP1A2 substrate | 0.611 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.217 | CYP2C19 substrate | 0.651 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.609 |
| CYP2C9 substrate | 0.261 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.242 | CYP2E1 substrate | 0.338 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.128 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 12.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.208 | Hepatotoxicity | 0.431 |
| Mutagenicity | 0.877 | Rat Oral Acute Toxicity | 0.251 |
| FDAMDD | 0.626 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.378 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.76 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.953 | IGC50 | 5.434 |
| LC50FM | 6.449 | LC50DM | 5.775 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.661 |
| NR-AhR | 0.712 | NR-Aromatase | 0.757 |
| NR-ER | 0.708 | NR-ER-LBD | 0.813 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.794 | SR-HSE | 0.968 |
| SR-MMP | 0.971 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.