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Heptandioic acid dimethyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | COC(=O)CCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3 |
| InChIKey | SHWINQXIGSEZAP-UHFFFAOYSA-N |
| Formula | C9H16O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 188.22 |
| Rotatable Bonds | 6 |
| TPSA | 52.6 |
| LogP | 1.28 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.78 |
| Exact Mass | 188.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Heptandioic acid dimethyl ester
Dimethyl pimelate
1732-08-7
Dimethyl heptanedioate
Heptanedioic acid, dimethyl ester
Pimelic acid, dimethyl ester
Heptanedioic acid, 1,7-dimethyl ester
Dimethyl 1,7-heptanedioate
Pimelic acid dimethyl ester
GE1PF3049F
EINECS 217-057-4
NSC 52563
NSC-52563
AI3-32541
DTXSID8061925
DTXCID6035526
Pimelic acid, dimethyl ester (8CI)
217-057-4
Inchi=1/c9h16o4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7h2,1-2h
MFCD00008470
DiMethyl Heptanedioate---d4
Heptanedioic Acid Dimethyl Ester
120811-82-7
Dimethyl pimelate, 99%
Dimethyl pimelate, 98+%
UNII-GE1PF3049F
SCHEMBL1286873
Dimethyl ester of heptanedioic acid
NSC52563
Heptanedioic acid,1,7-dimethyl ester
AKOS015839892
CS-W001472
FD04151
FS-4247
HY-W001472
S12124
SY049144
DB-029673
NS00025678
Q63399619
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.37
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.870
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.120
- Plasma Protein Binding
- 5.32
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.430
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.680
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.360
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.780
- 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
- 2.550
- Rat (Acute)
- 1.430
- Rat (Chronic Oral)
- 2.070
- Fathead Minnow
- 3.910
- 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
- 251.290
- Hydration Free Energy
- -4.880
- Log(D) at pH=7.4
- 1.110
- Log(P)
- 1.44
- Log S
- -1.62
- Log(Vapor Pressure)
- -1.66
- Melting Point
- -5.17
- pKa Acid
- 12.53
- pKa Basic
- 6.36
No predicted protein targets found for this compound.