Pentadecan-1-ol - Compound Card

Pentadecan-1-ol

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Pentadecan-1-ol

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Fatty Alcohol
    • Subclass: Aliphatic Alcohol
Canonical Smiles CCCCCCCCCCCCCCCO
InChI InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
InChIKey REIUXOLGHVXAEO-UHFFFAOYSA-N
Formula C15H32O
HBA 1
HBD 1
MW 228.42
Rotatable Bonds 13
TPSA 20.23
LogP 5.07
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 228.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Glyphaea brevis Tiliaceae Plantae 93769
2 Moluccella laevis Lamiaceae Plantae 483851

Showing of synonyms

  • Hamed A.N.E, Abdelaty N.A, et al. (2022). Antiproliferative potential of Moluccella laevis L. aerial parts family Lamiaceae (Labiatae), supported by phytochemical investigation and molecular docking study. Natural product research, 2022, 36(5), 1391-1395. [View] [PubMed]
  • 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]
Pubchem: 12397
Chebi: 77468
Nmrshiftdb2: 10008941
Metabolights: MTBLC77468
CPRiL: 432250

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.48
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.73
Plasma Protein Binding
28.6
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
7.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.83
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.21
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.5
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
6.07
Rat (Acute)
1.11
Rat (Chronic Oral)
2.29
Fathead Minnow
3.96
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
310.33
Hydration Free Energy
-2.0
Log(D) at pH=7.4
4.76
Log(P)
6.62
Log S
-5.88
Log(Vapor Pressure)
-4.44
Melting Point
50.8
pKa Acid
11.64
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 0.7474
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7307
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7246
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7212
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7188
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7115
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7058

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