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N-tridecanol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | CCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 |
| InChIKey | XFRVVPUIAFSTFO-UHFFFAOYSA-N |
| Formula | C13H28O |
| HBA | 1 |
| HBD | 1 |
| MW | 200.37 |
| Rotatable Bonds | 11 |
| TPSA | 20.23 |
| LogP | 4.29 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 200.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba | Asteraceae | Plantae | 268028 |
Showing of synonyms
N-tridecanol
1-TRIDECANOL
Tridecanol
112-70-9
Tridecan-1-ol
Tridecyl alcohol
26248-42-0
N-Tridecan-1-ol
N-Tridecyl alcohol
80206-82-2
1-Hydroxytridecane
MFCD00004756
N-TRIDECYL-D27 ALCOHOL
DTXSID2021947
CHEBI:34123
NSC-5252
8I9428H868
DTXCID901947
CAS-112-70-9
CCRIS 8591
HSDB 5574
NSC 5252
EINECS 203-998-8
BRN 1739991
AI3-35264
UNII-8I9428H868
EINECS 279-420-3
1-Tridecanol, 97%
Maybridge1_004320
SCHEMBL20879
1-TRIDECANOL [HSDB]
BIDD:ER0306
CHEMBL24832
WLN: Q13
HMS553M10
NSC5252
Tox21_202208
Tox21_300138
LMFA05000171
STL287936
AKOS005267216
CS-W004293
HY-W004293
HY-W763562
NCGC00164019-01
NCGC00164019-02
NCGC00164019-03
NCGC00254162-01
NCGC00259757-01
1-Tridecanol, purum, >=98.0% (GC)
BP-28084
BS-14333
SY049489
NS00007712
T0803
H10847
EN300-1841776
Q161684
85AD1334-FDF8-446D-BF63-A7EE6B26FE07
F0001-0261
Pubchem:
8207
Cas:
112-70-9
Zinc:
ZINC000001680803
Kegg Ligand:
C14509
Chebi:
34123
Nmrshiftdb2:
60019622
Metabolights:
MTBLC34123
Chembl:
CHEMBL24832
Comptox:
DTXSID2021947
CPRiL:
334864
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.43
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.45
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 27.3
- 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
- 7.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.97
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.13
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.26
- 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
- 5.31
- Rat (Acute)
- 1.24
- Rat (Chronic Oral)
- 2.18
- Fathead Minnow
- 3.84
- 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
- 281.05
- Hydration Free Energy
- -2.47
- Log(D) at pH=7.4
- 4.24
- Log(P)
- 5.58
- Log S
- -5.28
- Log(Vapor Pressure)
- -3.33
- Melting Point
- 38.72
- pKa Acid
- 11.8
- pKa Basic
- 6.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7474 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7474 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7474 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7474 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7341 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7341 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7310 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7310 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7249 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7249 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7219 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7219 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7199 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7199 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7122 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7122 |