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Eicosanedioic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
| Canonical Smiles | OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24) |
| InChIKey | JJOJFIHJIRWASH-UHFFFAOYSA-N |
| Formula | C20H38O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 342.52 |
| Rotatable Bonds | 19 |
| TPSA | 74.6 |
| LogP | 6.18 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 342.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Eicosanedioic acid
Icosanedioic acid
UNII-SOD235TGNZ
1,20-eicosanedioic acid
SOD235TGNZ
Eicosan-1,20-dioic acid
Octadecamethylenedicarboxylic acid
DTXSID7062407
CHEBI:73728
SL 20
SL-20
Eicosanedioate
Icosanedioate
1,20-Icosanedioate
Eicosa-1,20-dioate
1,18-Octadecanedicarboxylate
Octadecane-1,18-dicarboxylate
DTXCID8037041
679-934-1
Jjojfihjirwash-uhfffaoysa-n
2424-92-2
1,18-octadecanedicarboxylic acid
Octadecane-1,18-dicarboxylic acid
MFCD00059627
Icosanedioic acid #
1,20-icosanedioic acid
Eicosa-1,20-dioic acid
SCHEMBL213967
LMFA01170035
AKOS024462905
HY-W034595
SS-5128
AC-32521
SY048222
Eicosadioic acid
DB-125813
CS-0085745
E0320
W18722
Q27144072
Pubchem:
75502
Cas:
2424-92-2
Zinc:
ZINC000005178634
Chebi:
73728
Nmrshiftdb2:
60023284
Metabolights:
MTBLC73728
Comptox:
DTXSID7062407
CPRiL:
412496
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.54
- Plasma Protein Binding
- 34.45
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -1.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.02
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.77
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.86
- 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
- 5.4
- Rat (Acute)
- 1.26
- Rat (Chronic Oral)
- 2.7
- Fathead Minnow
- 3.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 432.77
- Hydration Free Energy
- -4.36
- Log(D) at pH=7.4
- 1.92
- Log(P)
- 7.51
- Log S
- -4.7
- Log(Vapor Pressure)
- -9.1
- Melting Point
- 127.39
- pKa Acid
- 4.17
- pKa Basic
- 8.77
No predicted protein targets found for this compound.