Compound information
- Natural Products
- NACP46447
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.255880328 g/mol
- Structure
-
- IUPAC Name
- 12-(2-pentylcyclopropyl)dodeca-6,9-dienoic acid
- InChI
- InChI=1S/C20H34O2/c1-2-3-11-14-18-17-19(18)15-12-9-7-5-4-6-8-10-13-16-20(21)22/h4,6-7,9,18-19H,2-3,5,8,10-17H2,1H3,(H,21,22)
- InChI Key
- HMLUPIPWSUSEEM-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCC=CCC=CCCC1CC1CCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0106062
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 7.018 |
| LogS | -6.373 | LogD | 4.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.0 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.726 | Caco-2 | -4.648 |
| MDCK | -4.431 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.192 | PPB | 95.868 |
| VD | 0.674 | Fu | 1.907 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.151 | CYP1A2 substrate | 0.278 |
| CYP2A6 substrate | 0.325 | CYP2B6 substrate | 0.442 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.237 |
| CYP2C8 substrate | 0.385 | CYP2C9 inhibitor | 0.345 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.079 |
| CYP2D6 substrate | 0.109 | CYP2E1 substrate | 0.294 |
| CYP3A4 inhibitor | 0.402 | CYP3A4 substrate | 0.024 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.751 | CL | 3.942 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.68 | Hepatotoxicity | 0.057 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.179 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.61 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.615 | IGC50 | 4.869 |
| LC50FM | 4.136 | LC50DM | 5.951 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.263 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.006 | NR-Aromatase | 0.042 |
| NR-ER | 0.351 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.723 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.233 | SR-HSE | 0.34 |
| SR-MMP | 0.932 | SR-p53 | 0.199 |
Similar covalent drugs
No similar covalent drugs found for this compound.