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Tetradecanal
- Family: Animalia - Bovidae
- Kingdom: Animalia
-
Class: Aldehyde
- Subclass: Tetradecanal
| Canonical Smiles | CCCCCCCCCCCCCC=O |
|---|---|
| InChI | InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3 |
| InChIKey | UHUFTBALEZWWIH-UHFFFAOYSA-N |
| Formula | C14H28O |
| HBA | 1 |
| HBD | 0 |
| MW | 212.38 |
| Rotatable Bonds | 12 |
| TPSA | 17.07 |
| LogP | 4.89 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 212.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Syncerus caffer | Bovidae | Animalia | 9970 |
| 2 | Bos indicus | Bovidae | Animalia | 9915 |
Showing of synonyms
Tetradecanal
Myristaldehyde
Myristylaldehyde
Aldehyde C-14
C-14 aldehyde, myristic
Aldehyde C-14, myristic
N-Tetradecyl aldehyde
1-Tetradecyl aldehyde
NSC 66435
FEMA 2763
EINECS 204-692-7
UNII-44AJ2LT15N
BRN 1765987
DTXSID1021665
CHEBI:84067
AI3-36199
NSC-66435
MYRISTALDEHYDE [FCC]
N-C13H27CHO
MYRISTALDEHYDE [FHFI]
CH3(CH2)12CHO
DTXCID101665
PEACH ALDEHYDE (C14)
4-01-00-03389 (Beilstein Handbook Reference)
Myristaldehyde (8CI)
Uhuftbalezwwih-uhfffaoysa-n
124-25-4
Myristic aldehyde
N-Tetradecanal
Tetradecyl aldehyde
1-Tetradecanal
Tetradecylaldehyde
Myristyl Aldehyde
FEMA No. 2763
MFCD00007019
44AJ2LT15N
NSC66435
Tetradecanaldehyde
Tetradecane aldehyde
1la3
SCHEMBL18604
WLN: VH13
CHEMBL2228569
Tox21_202794
BBL102211
LMFA06000078
STL556010
AKOS009158344
CS-W004303
GS-5775
NCGC00260340-01
CAS-124-25-4
NS00013016
T2696
H10276
Q6948297
Pubchem:
31291
Cas:
124-25-4
Zinc:
ZINC000001693894
Chebi:
84067
Nmrshiftdb2:
60018953
Metabolights:
MTBLC84067
Chembl:
CHEMBL2228569
Comptox:
DTXSID1021665
CPRiL:
132063
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.58
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.55
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.05
- Plasma Protein Binding
- 22.51
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- 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
- 7.05
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.23
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.83
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.26
- 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
- 5.82
- Rat (Acute)
- 1.34
- Rat (Chronic Oral)
- 2.1
- Fathead Minnow
- 3.94
- 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
- 267.49
- Hydration Free Energy
- -1.04
- Log(D) at pH=7.4
- 4.53
- Log(P)
- 6.03
- Log S
- -5.54
- Log(Vapor Pressure)
- -3.07
- Melting Point
- 19.93
- pKa Acid
- 9.72
- pKa Basic
- 9.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7804 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7804 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7599 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7599 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7489 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7489 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7398 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7398 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7385 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7385 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7368 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7368 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7207 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7207 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7094 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7094 |