Heptadecane - Compound Card

Heptadecane

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Heptadecane

Structure
Zoomed Structure
  • Family: Fungi - Hypocreaceae
  • Kingdom: Fungi, Plantae
  • Class: Alkane
    • Subclass: Aliphatic
Canonical Smiles CCCCCCCCCCCCCCCCC
InChI InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKey NDJKXXJCMXVBJW-UHFFFAOYSA-N
Formula C17H36
HBA 0
HBD 0
MW 240.47
Rotatable Bonds 14
TPSA 0.0
LogP 6.88
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 240.28
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Glyphaea brevis Tiliaceae Plantae 93769
2 Hypocrea lixii Hypocreaceae Fungi 1491472

Showing of synonyms

  • Mbosso EJ, Wintjens R, et al. (2013). Chemical constituents from Glyphaea brevis and Monodora myristica: chemotaxonomic significance.. Chemistry & biodiversity,2013, 10(2), 224-232. [View] [PubMed]
  • Chebet ON, Omosa LK, et al. (2021). Mechanism of Action of Endophytic Fungi Hypocrea lixii and Beauveria bassiana in Phaseolus vulgaris as Biopesticides against Pea Leafminer and Fall Armyworm. Molecules 2021, 26(18), 5694. [View] [PubMed]
Pubchem: 12398
Kegg Ligand: C01816
Chebi: 16148
Nmrshiftdb2: 10006111
Metabolights: MTBLC16148
Pdb Ligand: PJ8
CPRiL: 47251

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.8
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.14
Plasma Protein Binding
14.52
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
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
6.28
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.98
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.74
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.86
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
7.56
Rat (Acute)
1.12
Rat (Chronic Oral)
2.49
Fathead Minnow
4.22
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
302.35
Hydration Free Energy
2.61
Log(D) at pH=7.4
6.22
Log(P)
9.55
Log S
-7.63
Log(Vapor Pressure)
-3.08
Melting Point
24.18
pKa Acid
11.72
pKa Basic
10.58
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 0.7857
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7803
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7755
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7164
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7154

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