16-hydroxyhexadecanoic acid methyl ester - Compound Card

16-hydroxyhexadecanoic acid methyl ester

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16-hydroxyhexadecanoic acid methyl ester

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Omega-Hydroxy Fatty Acid
Canonical Smiles OCCCCCCCCCCCCCCCC(=O)OC
InChI InChI=1S/C17H34O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h18H,2-16H2,1H3
InChIKey AOTMRIXFFOGWDT-UHFFFAOYSA-N
Formula C17H34O3
HBA 3
HBD 1
MW 286.46
Rotatable Bonds 15
TPSA 46.53
LogP 4.61
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 286.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Quercus suber Fagaceae Plantae 58331

Showing of synonyms

  • Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
Pubchem: 3496888
Nmrshiftdb2: 70102351

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.89
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.59
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.61

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.33
Plasma Protein Binding
21.8
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
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.68
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.37
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.2
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.89
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
5.66
Rat (Acute)
1.45
Rat (Chronic Oral)
2.47
Fathead Minnow
3.93
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
365.61
Hydration Free Energy
-3.26
Log(D) at pH=7.4
4.06
Log(P)
5.52
Log S
-5.62
Log(Vapor Pressure)
-5.96
Melting Point
56.46
pKa Acid
11.91
pKa Basic
5.02

No predicted protein targets found for this compound.

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