Nonanol - Compound Card

Nonanol

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Nonanol

Structure
Zoomed Structure
  • Family: Plantae - Malvaceae
  • Kingdom: Plantae
  • Class: Fatty Alcohol
Canonical Smiles CCCCCCCCCO
InChI InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChIKey ZWRUINPWMLAQRD-UHFFFAOYSA-N
Formula C9H20O
HBA 1
HBD 1
MW 144.26
Rotatable Bonds 7
TPSA 20.23
LogP 2.73
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 144.15
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Gossypium barbadense Malvaceae Plantae 3634

Showing of synonyms

  • Hedin P, Thompson A, et al. (1972). Malvaceae Egyptian Cotton Leaf Essential Oil. Phytochemistry, 1972, 11(7), 2356-2357. [View]
Pubchem: 8914
Kegg Ligand: C14696
Chebi: 35986
Nmrshiftdb2: 10008654
Metabolights: MTBLC35986
Drugbank: DB03143
Pdb Ligand: F09
CPRiL: 82420

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.43
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.3
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.25

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.6
Plasma Protein Binding
22.49
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.86
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.99
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.97
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.59
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
3.77
Rat (Acute)
1.62
Rat (Chronic Oral)
2.02
Fathead Minnow
3.54
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
213.94
Hydration Free Energy
-3.64
Log(D) at pH=7.4
2.85
Log(P)
3.52
Log S
-3.07
Log(Vapor Pressure)
-1.58
Melting Point
-2.11
pKa Acid
12.76
pKa Basic
7.16
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7620
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7466
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7354
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7343
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7337
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7330
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7313
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7271
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7270
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7259
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7256
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7251
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7231
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7223
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7198
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7197
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7194
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7190
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7185
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7178
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7156
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7155
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7090
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7056
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7042
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7016

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