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Hexanoic acid

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

Canonical Smiles	CCCCCC(=O)O
InChI	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKey	FUZZWVXGSFPDMH-UHFFFAOYSA-N
Formula	C₆H₁₂O₂
HBA	1
HBD	1
MW	116.16
Rotatable Bonds	4
TPSA	37.3
LogP	1.65
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	8
Formal Charge	0
Fraction CSP3	0.83
Exact Mass	116.08
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: 8892

Cas: 142-62-1

Gnps: CCMSLIB00006126212

Zinc: ZINC000001529230

Kegg Ligand: C01585

Chebi: 30776

Nmrshiftdb2: 10008717

Metabolights: MTBLC30776

Chembl: CHEMBL14184

Comptox: DTXSID7021607

Pdb Ligand: 6NA

Bindingdb: 16433

CPRiL: 13963

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.63
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.89
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.29

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.24
Plasma Protein Binding: 16.7
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: 2.56
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.56
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 2.03
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 2.32
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: 2.39
Rat (Acute): 1.57
Rat (Chronic Oral): 2.07
Fathead Minnow: 3.61
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: 215.12
Hydration Free Energy: -5.85
Log(D) at pH=7.4: 0.07
Log(P): 1.99
Log S: -1.13
Log(Vapor Pressure): -1.32
Melting Point: -22.92
pKa Acid: 4.64
pKa Basic: 8.14

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Branched-chain-amino-acid aminotransferase, mitochondrial	O15382	BCAT2_HUMAN	Homo sapiens	3	0.9868
Branched-chain-amino-acid aminotransferase, mitochondrial	O15382	BCAT2_HUMAN	Homo sapiens	3	0.9868
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9218
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9218
Deacetoxycephalosporin C synthase	P18548	CEFE_STRCL	Streptomyces clavuligerus	3	0.9047
Deacetoxycephalosporin C synthase	P18548	CEFE_STRCL	Streptomyces clavuligerus	3	0.9047
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.8268
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.8268
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8192
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8192
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7733
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7733
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7708
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7708
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.7571
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.7571
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7538
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7538
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7521
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7521
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7495
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7495
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7465
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7465
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7370
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7370
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7341
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7341
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7325
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7325
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7323
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7323
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.7297
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.7297
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7260
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7260
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7256
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7256
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7191
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7191
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7156
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7156
N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming)	Q91XE4	ACY3_MOUSE	Mus musculus	2	0.7148
N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming)	Q91XE4	ACY3_MOUSE	Mus musculus	2	0.7148
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7107
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7107
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7104
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7104
Farnesyl pyrophosphate synthase	P14324	FPPS_HUMAN	Homo sapiens	2	0.7084
Farnesyl pyrophosphate synthase	P14324	FPPS_HUMAN	Homo sapiens	2	0.7084
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7039
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7039

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