Compound information
- Natural Products
- NACP99511
- Molecular Formula
- C7H12O
- Molecular Weight
- 112.088815004 g/mol
- Structure
-
- IUPAC Name
- hept-1-en-3-one
- InChI
- InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
- InChI Key
- OYLCUJRJCUXQBQ-UHFFFAOYSA-N
- SMILES
- O=C(C=C)CCCC
- CAS
- 2918-13-0
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0083902
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 8 | Ring Count | 0 |
| Heteroatom Count | 1 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.858 |
| LogS | -1.635 | LogD | 1.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.856 | Caco-2 | -4.457 |
| MDCK | -4.327 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 76.076 |
| VD | 0.438 | Fu | 0.191 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.22 | CYP1A2 substrate | 0.394 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.157 | CYP2C19 substrate | 0.353 |
| CYP2C8 substrate | 0.398 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.066 | CYP2E1 substrate | 0.722 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.084 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 8.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.561 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.493 | Rat Oral Acute Toxicity | 0.411 |
| FDAMDD | 0.316 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.514 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.747 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.812 | IGC50 | 4.831 |
| LC50FM | 4.774 | LC50DM | 4.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.004 | NR-Aromatase | 0.035 |
| NR-ER | 0.193 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.144 |
| SR-ATAD5 | 0.485 | SR-HSE | 0.149 |
| SR-MMP | 0.005 | SR-p53 | 0.026 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.