Tetratriacontane - Compound Card

Tetratriacontane

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Tetratriacontane

Family: Plantae - Cupressaceae
Kingdom: Plantae
Class: Alkane
- Subclass: N-Alkane

Canonical Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey	GWVDBZWVFGFBCN-UHFFFAOYSA-N
Formula	C₃₄H₇₀
HBA	0
HBD	0
MW	478.93
Rotatable Bonds	31
TPSA	0.0
LogP	13.51
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	478.55
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cupressus dupreziana	Cupressaceae	Plantae	329083

Showing of synonyms

Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]

Pubchem: 26519

Cas: 14167-59-0

Zinc: ZINC000006920424

Chebi: 87443

Nmrshiftdb2: 60019056

Metabolights: MTBLC87443

Comptox: DTXSID7058622

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.32
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.84
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -4.34

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 3.41
Plasma Protein Binding: 33.66
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-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: 3.29
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 487.44
Hydration Free Energy: -2.76
Log(D) at pH=7.4: 9.82
Log(P): 18.56
Log S: -7.31
Log(Vapor Pressure): -9.47
Melting Point: 70.52
pKa Acid: 13.27
pKa Basic: 8.78

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Peridinin-chlorophyll a protein, high-salt form	O76183	O76183_AMPCA	Amphidinium carterae	2	0.7846
Peridinin-chlorophyll a protein, high-salt form	O76183	O76183_AMPCA	Amphidinium carterae	2	0.7846
Sodium-dependent dopamine transporter	Q7K4Y6	DAT_DROME	Drosophila melanogaster	2	0.7555
Sodium-dependent dopamine transporter	Q7K4Y6	DAT_DROME	Drosophila melanogaster	2	0.7555