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Hexadecanol
- 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
Hexadecanol
1-Hexadecanol
Cetyl alcohol
Hexadecan-1-ol
36653-82-4
Cetanol
Palmityl alcohol
Hexadecyl alcohol
N-Hexadecanol
N-1-Hexadecanol
N-Cetyl alcohol
Cetaffine
Cetylol
Ethal
Ethol
Cetylic alcohol
N-Hexadecyl alcohol
Crodacol C
Loxanwachs SK
Loxanol K extra
Elfacos C
Loxanol K
1-Hexadecyl alcohol
Atalco C
Cetalol CA
Crodacol-CAS
Crodacol-CAT
Siponol CC
Lanol C
1-Cetanol
Hyfatol 16
Cachalot C-50
Cachalot C-51
Cachalot C-52
Alcohol C-16
Aldol 54
Dytol F-11
Palmitic alcohol
Cyclal cetyl alcohol
Alfol 16
Lorol 24
Adol 52
Adol 54
Hyfatol
Adol 52 NF
1-Hexadecyl alc
16-Hexadecanol
Epal 16NF
C16 alcohol
Cetylalkohol
Adol 520
Cetyl alchol
Alcohol cetylicus
FEMA Number 2554
Hexadecyl alcohol, normal
Normal primary hexadecyl alcohol
CO-1670
CO-1695
Adol 52NF
HSDB 2643
UNII-936JST6JCN
NSC 4194
NSC-4194
EINECS 253-149-0
936JST6JCN
BRN 1748475
DTXSID4027991
CHEBI:16125
AI3-00755
NSC4194
DTXCID607991
EC 253-149-0
4-01-00-01876 (Beilstein Handbook Reference)
124-29-8
CETYL ALCOHOL (II)
CETYL ALCOHOL [II]
CETYL ALCOHOL (MART.)
CETYL ALCOHOL [MART.]
CETYL ALCOHOL (USP-RS)
CETYL ALCOHOL [USP-RS]
CETYL ALCOHOL (EP MONOGRAPH)
CETYL ALCOHOL [EP MONOGRAPH]
253-149-0
N-hexadecylalcohol
CETYL ALCOHOL 0.80%
PRIMARY HEXADECYL ALCOHOL
Daily Moisturizing with Colloidal Oats
USEPA/OPP Pesticide Code: 001508
All Day Skin Relief with Colloidal Oats
Cetal
Adol
Isocetyl alcohol
N-Hexadecan-1-ol
1-Hexanedecanol
FEMA No. 2554
Isohexadecyl alcohol
SSD RP
Lipocol C
Fancol CA
Cetyl alcohol NF
Crodacol C70
Rita CA
1-Hydroxyhexadecane
Cetanol (TN)
Lanette 16
Philcohol 1600
Cetyl alcohol (NF)
Cetyl alcohol [NF]
Lorol C16
LorolL 24
Cachalot C-50 NF
MFCD00004760
N-HEXADECYL-D33 ALCOHOL
NCGC00159368-02
NCGC00159368-05
Hexadecanol (VAN)
75736-52-6
Caswell No. 165D
CAS-36653-82-4
EPA Pesticide Chemical Code 001508
Cetyl alcohol (hexadecanol)
Hexadecylalcohol
Hexadecanol NF
Ceraphyl ICA
C16H34O
Crodacol C95NF
Eutanol G16
Crodacol C95 NF
Laurex 16
Alfol 16RD
SSD (Salt/Mix)
Cetanol (JP18)
Epal 16
Hyfatol 16-95
Kalcol 6098
Loxiol VPG 1743
1-Hexadecanol, 95%
SSD RP (Salt/Mix)
CETANOL [JAN]
1-Hexadecanol (Standard)
Bmse000487
CHEMBL706
Michel XO-150-16
1-Hexadecanol, >=99%
CETYL ALCOHOL [MI]
SCHEMBL3381
CETYL ALCOHOL [HSDB]
1-HEXADECANOL [FHFI]
CETYL ALCOHOL [VANDF]
CETYL ALCOHOL [WHO-DD]
CETYL ALCOHOL [WHO-IP]
HY-B1465R
Cetyl alcohol, analytical standard
Cetyl alcohol, puriss., 95.0%
HMS3652H05
CS-D1348
HY-B1465
EINECS 252-964-9
Tox21_111609
Tox21_300325
LMFA05000061
S4173
STL283943
UNII-1800H64066
AKOS005287456
Tox21_111609_1
1-Hexadecanol, ReagentPlus(R), 99%
CCG-266894
DB09494
FH37717
ALCOHOL CETYLICUS [WHO-IP LATIN]
NCGC00159368-03
NCGC00159368-04
NCGC00159368-06
NCGC00254286-01
BS-16666
Cetyl alcohol, puriss., >=99.0% (GC)
H0071
NS00010707
SW219201-1
Cetyl alcohol, SAJ special grade, >=98.0%
Cetyl alcohol, Selectophore(TM), >=99.0%
EN300-19351
1-Hexadecanol, Vetec(TM) reagent grade, 94%
C00823
D00099
SBI-0635048.0002
AB01566915_01
Q161632
SR-01000944409
SR-01000944409-1
BRD-K37203094-001-02-5
BRD-K37203094-001-03-3
1800H64066
810F139F-C57E-4DF1-916A-A320AD0DAF4D
F0001-1047
Z104473594
Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard
Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard
Cetyl Alcohol, Pharmaceutical Secondary Standard
Certified Reference Material
InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H
- 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
Cas:
36653-82-4
Gnps:
CCMSLIB00000427078
Zinc:
ZINC000008214519
Chebi:
16125
Nmrshiftdb2:
10008807
Metabolights:
MTBLC16125
Chembl:
CHEMBL706
Comptox:
DTXSID4027991
Drugbank:
DB09494
Pdb Ligand:
PL3
Selleck:
1-hexadecanol
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 |