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Dodecanamide
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CCCCCCCCCCCC(=O)N |
|---|---|
| InChI | InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) |
| InChIKey | ILRSCQWREDREME-UHFFFAOYSA-N |
| Formula | C12H25NO |
| HBA | 1 |
| HBD | 1 |
| MW | 199.34 |
| Rotatable Bonds | 10 |
| TPSA | 43.09 |
| LogP | 3.39 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 199.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Dodecanamide
Lauramide
1120-16-7
Lauroylamide
N-dodecanamide
Diamide Y
EINECS 214-298-7
NSC 26630
UNII-3BD22052MO
NSC-889
3BD22052MO
NSC-26630
DTXSID5022146
CHEBI:34726
LAURAMIDE [INCI]
DTXCID002146
214-298-7
Ilrscqwredreme-uhfffaoysa-n
Inchi=1/c12h25no/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11h2,1h3,(h2,13,14
Dodecylamide
Lauric amide
Lauryl amide
Amide KK
Dodecamide
Lauric acid amide
Dodecanoic acid amide
NSC 889
Dodecylacid amide
MFCD00025532
SCHEMBL42192
NSC889
NSC26630
LMFA08010001
AKOS006228958
FS-4114
DB-041030
CS-0206349
L0077
NS00013810
D91239
Q27116246
Pubchem:
14256
Cas:
1120-16-7
Zinc:
ZINC000001587675
Kegg Ligand:
C13831
Chebi:
34726
Nmrshiftdb2:
30095500
Metabolights:
MTBLC34726
Comptox:
DTXSID5022146
CPRiL:
412576
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.68
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.58
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 27.82
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.77
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.79
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.82
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.19
- 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
- 4.41
- Rat (Acute)
- 1.99
- Rat (Chronic Oral)
- 1.8
- Fathead Minnow
- 3.92
- 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
- 301.96
- Hydration Free Energy
- -7.27
- Log(D) at pH=7.4
- 3.68
- Log(P)
- 3.9
- Log S
- -4.42
- Log(Vapor Pressure)
- -5.54
- Melting Point
- 110.61
- pKa Acid
- 10.93
- pKa Basic
- 6.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7807 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7682 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 3 | 0.7630 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7575 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7570 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7548 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7461 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7439 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7432 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7411 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7410 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7386 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7370 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7339 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7311 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7243 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7166 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7146 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7128 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7055 |