1-nonadecanol - Compound Card

1-nonadecanol

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1-nonadecanol

Structure
Zoomed Structure
  • Family: Plantae - Apiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpenoid
Canonical Smiles CCCCCCCCCCCCCCCCCCCO
InChI InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3
InChIKey XGFDHKJUZCCPKQ-UHFFFAOYSA-N
Formula C19H40O
HBA 1
HBD 1
MW 284.53
Rotatable Bonds 17
TPSA 20.23
LogP 6.63
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 284.31
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Apium leptophyllum Apiaceae Plantae 2860399

Showing of synonyms

  • Helal I, Galala A, et al. (2017). Bioactive Constituents from Apium leptophyllum Fruits. Journal of Pharmaceutical Research International,2017,14(3),1–8. [View]
Pubchem: 80281
Chebi: 197470
Nmrshiftdb2: 60019234
Metabolights: MTBLC197470

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.55
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.21
Plasma Protein Binding
30.87
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
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
5.71
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.59
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.31
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
3.86
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
7.47
Rat (Acute)
1.06
Rat (Chronic Oral)
2.5
Fathead Minnow
4.14
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
363.05
Hydration Free Energy
-1.33
Log(D) at pH=7.4
5.6
Log(P)
8.7
Log S
-6.35
Log(Vapor Pressure)
-6.09
Melting Point
65.52
pKa Acid
11.59
pKa Basic
6.74
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 0.7473
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7321
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7267
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7184
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7127

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