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Octanedioic acid dimethyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | COC(=O)CCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 |
| InChIKey | LNLCRJXCNQABMV-UHFFFAOYSA-N |
| Formula | C10H18O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 202.25 |
| Rotatable Bonds | 7 |
| TPSA | 52.6 |
| LogP | 1.67 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 202.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Octanedioic acid dimethyl ester
DIMETHYL SUBERATE
1732-09-8
Octanedioic acid, 1,8-dimethyl ester
Suberic acid, dimethyl ester
Octanedioic acid dimethyl
EINECS 217-059-5
Octandioic acid, dimethyl ester
DTXSID3061926
Dimethyl ester of octanedioic acid
Octanedioate dimethyl
Dimethyl suberic acid
1,8-Dimethyl octanedioic acid
DTXCID1035527
217-059-5
Lnlcrjxcnqabmv-uhfffaoysa-n
Dimethyl octanedioate
Octanedioic acid, dimethyl ester
SUBERIC ACID DIMETHYL ESTER
MFCD00008471
Dimethyl suberate, 99%
Hexane-1,6-dicarboxylic acid dimethyl ester
R4MYK5RG8J
SCHEMBL81128
CHEBI:81345
Dimethyl 1,6-hexanedicarboxylate
AKOS015902807
DS-5092
HY-W098053
SY049242
CS-0150695
NS00025679
O0183
C17803
D19702
D91828
Q27155283
Pubchem:
15611
Cas:
1732-09-8
Zinc:
ZINC000002039283
Kegg Ligand:
C17803
Chebi:
81345
Nmrshiftdb2:
60023157
Comptox:
DTXSID3061926
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.36
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.910
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.190
- Plasma Protein Binding
- 7.39
- 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
- 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
- 8.250
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.810
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.480
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.910
- 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
- 2.840
- Rat (Acute)
- 1.510
- Rat (Chronic Oral)
- 2.160
- 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
- 264.030
- Hydration Free Energy
- -4.480
- Log(D) at pH=7.4
- 1.320
- Log(P)
- 1.81
- Log S
- -2.14
- Log(Vapor Pressure)
- -2.02
- Melting Point
- 2.92
- pKa Acid
- 12.68
- pKa Basic
- 6.4
No predicted protein targets found for this compound.