Select a section from the left sidebar
Dodecanedioicacid dimethyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | COC(=O)CCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3 |
| InChIKey | IZMOTZDBVPMOFE-UHFFFAOYSA-N |
| Formula | C14H26O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 258.36 |
| Rotatable Bonds | 11 |
| TPSA | 52.6 |
| LogP | 3.23 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 258.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Dodecanedioicacid dimethyl ester
Dimethyl dodecanedioate
Dimethyl 1,10-decanedicarboxylate
Dodecanedioic acid, 1,12-dimethyl ester
Dimethyl 1,12-dodecanedioate
1,12-Dimethyl dodecanedioate
EINECS 217-050-6
DTXSID0074390
NSC 118878
DTXCID1035521
217-050-6
Izmotzdbvpmofe-uhfffaoysa-n
1731-79-9
Dodecanedioic acid dimethyl ester
DODECANEDIOIC ACID, DIMETHYL ESTER
MFCD00043632
DimethylDodecanedioate
Dodecanedioic acid dimethyl
SCHEMBL494299
Dimethyl decamethylenedicarboxylate
BAA73179
NSC118878
AKOS015839835
CS-W014075
HY-W013359
NSC-118878
AS-38795
SY049845
DB-017632
1,10-Decanedicarboxylic acid dimethyl ester
D2835
NS00025673
Q63408981
1,10-Decanedicarboxylic acid dimethyl ester Dodecanedioic acid dimethyl ester
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.51
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.940
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.630
- Plasma Protein Binding
- 11.94
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.830
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.130
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.850
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.510
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 4.300
- Rat (Acute)
- 1.520
- Rat (Chronic Oral)
- 2.420
- Fathead Minnow
- 3.960
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 312.430
- Hydration Free Energy
- -3.170
- Log(D) at pH=7.4
- 2.980
- Log(P)
- 3.67
- Log S
- -4.63
- Log(Vapor Pressure)
- -3.83
- Melting Point
- 26.81
- pKa Acid
- 12.81
- pKa Basic
- 6.47
No predicted protein targets found for this compound.