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Hexadecanedioic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
| Canonical Smiles | OC(=O)CCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) |
| InChIKey | QQHJDPROMQRDLA-UHFFFAOYSA-N |
| Formula | C16H30O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 286.41 |
| Rotatable Bonds | 15 |
| TPSA | 74.6 |
| LogP | 4.62 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 286.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Hexadecanedioic acid
Thapsic acid
1,16-Hexadecanedioic acid
1,14-Tetradecanedicarboxylic acid
Thaspic acid
Hexadecane-1,16-dioic acid
Thapsate
SVZ90045Y2
EINECS 208-013-5
NSC 15164
NSC-15164
N-Tetradecane-.omega.,.omega.'-dicarboxylic acid
1,14-Tetradecanedicarboxylate
UNII-SVZ90045Y2
N-Tetradecane-omega,omega'-dicarboxylic acid
DTXSID2060129
CHEBI:73722
DTXCID9040847
Alpha,Omega-tetradecanedicarboxylic acid
208-013-5
Qqhjdpromqrdla-uhfffaoysa-n
505-54-4
MFCD00002746
NSC15164
1,16-hexadecanedioate
HEXADECANEDIOICACID
Hexadecandioic acid
1,14-tetradecane dicarboxylic acid
A,w-Tetradecanedicarboxylate
Hexadecanedioic acid, 96%
SCHEMBL36069
MEGxp0_000578
A,w-Tetradecanedicarboxylic acid
CHEMBL4519590
N-Tetradecane-w,w'-dicarboxylate
BCP25937
LMFA01170022
N-Tetradecane-w,w'-dicarboxylic acid
S6147
AKOS015839798
CS-W018947
HY-W018161
AC-32524
AS-11659
FH140370
SY047592
Hexadecanedioate
Palmitic acid
DB-051793
H0293
NS00015590
Hexadecanedioic acid, purum, >=98.0% (GC)
C19615
Q27144068
RF8
Pubchem:
10459
Cas:
505-54-4
Gnps:
CCMSLIB00006411997
Zinc:
ZINC000003861298
Chebi:
73722
Nmrshiftdb2:
60020479
Metabolights:
MTBLC73722
Chembl:
CHEMBL4519590
Comptox:
DTXSID2060129
Pdb Ligand:
RF8
CPRiL:
71710
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.4
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 31.88
- 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
- -2.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.07
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.73
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.68
- 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
- 4.47
- Rat (Acute)
- 1.15
- Rat (Chronic Oral)
- 2.44
- Fathead Minnow
- 3.98
- 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
- 387.84
- Hydration Free Energy
- -5.03
- Log(D) at pH=7.4
- 0.81
- Log(P)
- 5.42
- Log S
- -3.93
- Log(Vapor Pressure)
- -8.09
- Melting Point
- 126.81
- pKa Acid
- 4.16
- pKa Basic
- 8.9
| 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 | 0.7349 |