Compound information
- Natural Products
- NACP100372
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.104465068 g/mol
- Structure
-
- IUPAC Name
- 1-isopropyl-4-methylene-bicyclo[3.1.0]hexan-3-one
- InChI
- InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3
- InChI Key
- PBLWMCQDAGOTPV-UHFFFAOYSA-N
- SMILES
- O=C1C(=C)C2CC2(C1)C(C)C
- CAS
- 67690-48-6
- SuperClass
- NaN
- Class
- NaN
- SubClass
- NaN
- Source
- CNP0085019
Warheads
- Michael Acceptor
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.427 |
| LogS | -1.311 | LogD | 1.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.384 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 55.533 |
| VD | 0.858 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.385 |
| CYP2A6 substrate | 0.489 | CYP2B6 substrate | 0.434 |
| CYP2C19 inhibitor | 0.248 | CYP2C19 substrate | 0.351 |
| CYP2C8 substrate | 0.456 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.134 | CYP2E1 substrate | 0.652 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.771 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.344 | CL | 11.642 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.824 | Skin Sensitization | 0.677 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.297 |
| Eye Irritation | 0.725 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.988 | IGC50 | 3.036 |
| LC50FM | 3.83 | LC50DM | 4.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.461 |
| NR-AhR | 0.021 | NR-Aromatase | 0.263 |
| NR-ER | 0.238 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.719 | SR-ARE | 0.165 |
| SR-ATAD5 | 0.571 | SR-HSE | 0.898 |
| SR-MMP | 0.137 | SR-p53 | 0.351 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.