1,14-dibromotetradecane - Compound Card

1,14-dibromotetradecane

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1,14-dibromotetradecane

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Essential Oil
Canonical Smiles BrCCCCCCCCCCCCCCBr
InChI InChI=1S/C14H28Br2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H2
InChIKey SDENLXLNLFKRAR-UHFFFAOYSA-N
Formula C14H28Br2
HBA 0
HBD 0
MW 356.19
Rotatable Bonds 13
TPSA 0.0
LogP 6.46
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 354.06
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Monanthotaxis littoralis Annonaceae Plantae 2231816

Showing of synonyms

  • Clara C, Matasyoh JC, et al. (2013). Antifungal activity of Monathotaxis littoralis essential oil against mycotoxigenic fungi isolated from maize.. International Journal of Microbiology Research and Reviews,2013,2(6),103-109. [View] [PubMed]
Pubchem: 169955

No compound-protein relationship available.

No scaffolds available.

Antifungal

Absorption

Caco-2 (logPapp)
-5.0
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.49
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.64

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.9
Plasma Protein Binding
1.74
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
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
6.93
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.84
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.73
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.43
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
7.41
Rat (Acute)
2.49
Rat (Chronic Oral)
2.11
Fathead Minnow
4.42
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
351.19
Hydration Free Energy
-0.3
Log(D) at pH=7.4
4.62
Log(P)
7.96
Log S
-6.67
Log(Vapor Pressure)
-4.69
Melting Point
48.3
pKa Acid
11.04
pKa Basic
6.27

No predicted protein targets found for this compound.

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