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Octadecanedioic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
| Canonical Smiles | OC(=O)CCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) |
| InChIKey | BNJOQKFENDDGSC-UHFFFAOYSA-N |
| Formula | C18H34O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 314.47 |
| Rotatable Bonds | 17 |
| TPSA | 74.6 |
| LogP | 5.4 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 314.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Octadecanedioic acid
871-70-5
1,18-Octadecanedioic acid
1,16-Hexadecanedicarboxylic acid
Octadecane-1,18-dioic acid
1,18-Octadecadioic acid
RSZ6PQ0QQJ
UNII-RSZ6PQ0QQJ
Hexadecanedicarboxylic acid
DTXSID1074331
CHEBI:133086
1,18-Octadecadioate
DTXCID9048564
442-490-2
617-978-5
Bnjoqkfenddgsc-uhfffaoysa-n
MFCD00142369
Octadecanedioate
1,18-Octadecanedioate
1,16-Hexadecanedicarboxylate
ODDA
SCHEMBL35775
1,16-hexadecane dicarboxylic acid
BCP32531
LMFA01170029
AKOS015839857
CS-W005178
FO75325
GS-3421
HY-W005178
AC-32514
SY025879
NS00006357
O0222
A842023
Q27288272
Pubchem:
70095
Cas:
871-70-5
Gnps:
CCMSLIB00000426383
Zinc:
ZINC000005178630
Chebi:
133086
Nmrshiftdb2:
60060019
Metabolights:
MTBLC133086
Comptox:
DTXSID1074331
CPRiL:
114010
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- 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
- -2.96
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.36
- Plasma Protein Binding
- 32.44
- 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
- -2.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.01
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.79
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.74
- 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
- 5.13
- Rat (Acute)
- 1.18
- Rat (Chronic Oral)
- 2.57
- 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
- 409.74
- Hydration Free Energy
- -4.72
- Log(D) at pH=7.4
- 1.39
- Log(P)
- 6.47
- Log S
- -4.39
- Log(Vapor Pressure)
- -8.62
- Melting Point
- 127.24
- pKa Acid
- 4.17
- pKa Basic
- 8.83
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Fatty acid-binding protein 2, liver | P81400 | FABP2_AMBME | Ambystoma mexicanum | 2 | 0.7226 |