Hexadecanol - Compound Card

Hexadecanol

Select a section from the left sidebar

Hexadecanol

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Alcohol
Canonical Smiles CCCCCCCCCCCCCCCCO
InChI InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKey BXWNKGSJHAJOGX-UHFFFAOYSA-N
Formula C16H34O
HBA 1
HBD 1
MW 242.45
Rotatable Bonds 14
TPSA 20.23
LogP 5.46
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 242.26
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Quercus suber Fagaceae Plantae 58331
2 Launaea resedifolia Asteraceae Plantae 43198
3 Acanthospermum hispidum Asteraceae Plantae 182999
4 Hypericum riparium Guttiferae Plantae 269018

Showing of synonyms

  • Zellagui A, Gherraf N, et al. (2012). Chemical composition and antibacterial activity of the essential oils from Launaea resedifolia L.. Organic and Medicinal Chemistry Letters,2012,2(1),2. [View] [PubMed]
  • Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
  • Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
  • Tanemossu SA, Franke K, et al. (2014). Rare biscoumarin derivatives and flavonoids from Hypericum riparium.. Phytochemistry,2014, 105, 171-177. [View] [PubMed]
Pubchem: 2682
Chebi: 16125
Nmrshiftdb2: 10008807
Metabolights: MTBLC16125
Chembl: CHEMBL706
Drugbank: DB09494
Pdb Ligand: PL3
CPRiL: 12060

No scaffolds available.

Antimicrobial

Absorption

Caco-2 (logPapp)
-4.92
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.49
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.58

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.86
Plasma Protein Binding
29.07
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
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
6.91
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.76
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.25
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.61
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
6.44
Rat (Acute)
1.08
Rat (Chronic Oral)
2.34
Fathead Minnow
4.02
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
324.53
Hydration Free Energy
-1.81
Log(D) at pH=7.4
4.96
Log(P)
7.14
Log S
-6.08
Log(Vapor Pressure)
-4.9
Melting Point
55.18
pKa Acid
11.58
pKa Basic
6.79
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 0.7471
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7471
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7310
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7310
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7176
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7176
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7062
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7062

Download SDF