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Decanedioic acid dimethyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | COC(=O)CCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 |
| InChIKey | ALOUNLDAKADEEB-UHFFFAOYSA-N |
| Formula | C12H22O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 230.3 |
| Rotatable Bonds | 9 |
| TPSA | 52.6 |
| LogP | 2.45 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 230.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Decanedioic acid dimethyl ester
DIMETHYL SEBACATE
Dimethyl decanedioate
Sebacic acid dimethyl ester
Decanedioic acid, dimethyl ester
Dimethyldecanedioate
Dimethyl decane-1,10-dioate
Decanedioic acid, 1,10-dimethyl ester
NSC 9415
EINECS 203-431-4
DTXSID1026740
AI3-00662
UNII-G87745M355
NSC-9415
DTXCID206740
G87745M355
EC 203-431-4
203-431-4
DIMETHYL sebacic acid
Dimethyl octane1,8dicarboxylate
1,10-Dimethyl decanedioic acid
Decanedioic acid, 1,10dimethyl ester
Alounldakadeeb-uhfffaoysa-n
106-79-6
Methyl sebacate
Sebacic acid, dimethyl ester
Dimethyl octane-1,8-dicarboxylate
MFCD00008472
Dimethylsebacate
Dimethyl sebacate, 99%
1,8-Octanedicarboxylic acid, bis-methyl ester
Dimethyl sebacate, >=95%
SCHEMBL35275
CHEMBL3186083
NSC9415
CHEBI:194205
Tox21_200178
BBL009825
STK018255
1,10-decanedioic acid dimethyl ester
Decanedioic acid 1,10-dimethyl ester
Dimethyl sebacate, analytical standard
AKOS005378294
CS-W014182
HY-W013466
NCGC00248552-01
NCGC00257732-01
CAS-106-79-6
NS00011508
S0027
E75805
Q27278920
Pubchem:
7829
Cas:
106-79-6
Gnps:
CCMSLIB00003136549
Zinc:
ZINC000001699974
Chebi:
194205
Nmrshiftdb2:
60072680
Metabolights:
MTBLC194205
Chembl:
CHEMBL3186083
Comptox:
DTXSID1026740
CPRiL:
287354
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.950
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.340
- Plasma Protein Binding
- 10.47
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- 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
- 9.300
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.970
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.620
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.120
- 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
- 3.490
- Rat (Acute)
- 1.480
- Rat (Chronic Oral)
- 2.310
- Fathead Minnow
- 3.920
- 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
- 288.240
- Hydration Free Energy
- -3.550
- Log(D) at pH=7.4
- 2.200
- Log(P)
- 2.7
- Log S
- -3.32
- Log(Vapor Pressure)
- -3.06
- Melting Point
- 15.96
- pKa Acid
- 12.87
- pKa Basic
- 6.62
No predicted protein targets found for this compound.