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Pentanedioic acid, dimetyl ester
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Ester
Canonical Smiles | COC(=O)CCCC(=O)OC |
---|---|
InChI | InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3 |
InChIKey | XTDYIOOONNVFMA-UHFFFAOYSA-N |
Formula | C7H12O4 |
HBA | 4 |
HBD | 0 |
MW | 160.17 |
Rotatable Bonds | 4 |
TPSA | 52.6 |
LogP | 0.5 |
Number Rings | 0 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 11 |
Formal Charge | 0 |
Fraction CSP3 | 0.71 |
Exact Mass | 160.07 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Launaea resedifolia | Asteraceae | Plantae | 43198 |
Showing of synonyms
Pentanedioic acid, dimetyl ester
DIMETHYL GLUTARATE
Dimethyl pentanedioate
Methyl glutarate
Glutaric acid, dimethyl ester
DBE 5
Pentanedioic acid, 1,5-dimethyl ester
HSDB 5789
EINECS 214-277-2
UNII-1I9VFA346P
NSC 58578
1I9VFA346P
DTXSID3025122
AI3-06026
NSC-58578
DTXCID105122
FEMA NO. 4604
DIMETHYL GLUTARATE [HSDB]
EC 214-277-2
Glutaric acid, dimethyl ester (8CI)
Dimethyl glutaric acid
Pentanedioc acid, dimethyl ester
DIMETHYL GLUTARATE [INCI]
214-277-2
Inchi=1/c7h12o4/c1-10-6(8)4-3-5-7(9)11-2/h3-5h2,1-2h
Methyl glutarate (van)
Xtdyiooonnvfma-uhfffaoysa-n
1119-40-0
Glutaric acid dimethyl ester
Pentanedioic acid, dimethyl ester
DBE-5 dibasic ester
1,5-dimethyl pentanedioate
Pentanedioic acid dimethyl ester
CAS-1119-40-0
MFCD00008468
Glutaric acid-dimethyl ester
SCHEMBL50039
MLS002415727
DBE-5 dibasic ester, 99%
CHEMBL1609626
HMS2267B23
NSC58578
Tox21_201235
Tox21_300115
AC-357
BBL011506
STL146619
AKOS005721178
DS-3336
FD40109
HY-W089014
NCGC00091256-01
NCGC00091256-02
NCGC00091256-03
NCGC00253964-01
NCGC00258787-01
GLUTARIC ACID DIMETHYL ESTER [MI]
SMR001253878
DB-060134
CS-0130885
G0185
NS00002707
EN300-93587
Q11074436
Pubchem:
14242
Cas:
1119-40-0
Zinc:
ZINC000001689142
Nmrshiftdb2:
10016854
Chembl:
CHEMBL1609626
Comptox:
DTXSID3025122
No compound-protein relationship available.
No scaffolds available.
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.760
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.090
- Plasma Protein Binding
- 0.04
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.360
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.060
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.890
- 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
- 2.360
- Rat (Acute)
- 1.590
- Rat (Chronic Oral)
- 1.990
- Fathead Minnow
- 3.780
- 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
- 223.330
- Hydration Free Energy
- -5.780
- Log(D) at pH=7.4
- 0.340
- Log(P)
- 0.7
- Log S
- -0.62
- Log(Vapor Pressure)
- -0.98
- Melting Point
- -14.4
- pKa Acid
- 11.85
- pKa Basic
- 5.31