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Nonanoic acid

Family: Animalia - Bovidae
Kingdom: Animalia
Class: Acid
- Subclass: Nonanoic Acid

Canonical Smiles	CCCCCCCCC(=O)O
InChI	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKey	FBUKVWPVBMHYJY-UHFFFAOYSA-N
Formula	C₉H₁₈O₂
HBA	1
HBD	1
MW	158.24
Rotatable Bonds	7
TPSA	37.3
LogP	2.82
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	11
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	158.13
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Kobus ellipsiprymnus	Bovidae	Animalia	9962

Showing of synonyms

Gikonyo NK, Hassanali A, et al. (2002). Odor composition of preferred (buffalo and ox) and nonpreferred (waterbuck) hosts of some Savanna tsetse flies. Journal of Chemical Ecology,2002,28(5),969-981. [View] [PubMed]

Pubchem: 8158

Cas: 112-05-0

Gnps: CCMSLIB00005738560

Zinc: ZINC000001529234

Kegg Ligand: C01601

Chebi: 29019

Nmrshiftdb2: 10008934

Metabolights: MTBLC29019

Chembl: CHEMBL108436

Comptox: DTXSID3021641

Pdb Ligand: KNA

CPRiL: 58658

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.68
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.96
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.34

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.54
Plasma Protein Binding: 30.9
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: 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: 1.82
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.0
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 2.15
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 2.38
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: 3.37
Rat (Acute): 1.53
Rat (Chronic Oral): 1.99
Fathead Minnow: 3.75
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: 256.86
Hydration Free Energy: -5.98
Log(D) at pH=7.4: 1.32
Log(P): 3.58
Log S: -2.68
Log(Vapor Pressure): -2.8
Melting Point: 8.74
pKa Acid: 4.75
pKa Basic: 8.28

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9861
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9861
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.9276
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.9276
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.9106
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.9106
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.8950
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.8950
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8280
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8280
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7827
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7827
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7743
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7743
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7698
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7698
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7597
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7597
12-oxophytodienoate reductase 1	Q9XG54	OPR1_SOLLC	Solanum lycopersicum	2	0.7555
12-oxophytodienoate reductase 1	Q9XG54	OPR1_SOLLC	Solanum lycopersicum	2	0.7555
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7554
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7554
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7534
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7534
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7511
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7511
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7499
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7499
Geranylgeranyl pyrophosphate synthase BTS1	Q12051	GGPPS_YEAST	Saccharomyces cerevisiae	2	0.7498
Geranylgeranyl pyrophosphate synthase BTS1	Q12051	GGPPS_YEAST	Saccharomyces cerevisiae	2	0.7498
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7497
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7497
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7470
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7470
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7381
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7381
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7373
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7373
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7353
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7353
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7301
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7301
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7263
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7263
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7224
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7224
Pyrrolysine--tRNA ligase	Q8PWY1	PYLS_METMA	Methanosarcina mazei	2	0.7218
Pyrrolysine--tRNA ligase	Q8PWY1	PYLS_METMA	Methanosarcina mazei	2	0.7218
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7209
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7209
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7194
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7194
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7180
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7180
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7135
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7135
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7096
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7096
Carnitine O-acetyltransferase	P47934	CACP_MOUSE	Mus musculus	2	0.7039
Carnitine O-acetyltransferase	P47934	CACP_MOUSE	Mus musculus	2	0.7039
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7010
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7010

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