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Heptanoic acid

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

Canonical Smiles	CCCCCCC(=O)O
InChI	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey	MNWFXJYAOYHMED-UHFFFAOYSA-N
Formula	C₇H₁₄O₂
HBA	1
HBD	1
MW	130.19
Rotatable Bonds	5
TPSA	37.3
LogP	2.04
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	9
Formal Charge	0
Fraction CSP3	0.86
Exact Mass	130.1
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: 8094

Cas: 111-14-8

Gnps: CCMSLIB00005756971

Zinc: ZINC000001577199

Kegg Ligand: C17714

Chebi: 45571

Nmrshiftdb2: 10008718

Metabolights: MTBLC45571

Chembl: CHEMBL320358

Comptox: DTXSID2021600

Drugbank: DB02938

Pdb Ligand: SHV

CPRiL: 58659

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: -3.93
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): 0.32
Plasma Protein Binding: 22.01
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: 2.43
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.73
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 2.07
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 2.26
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: 2.7
Rat (Acute): 1.56
Rat (Chronic Oral): 2.01
Fathead Minnow: 3.66
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: 230.31
Hydration Free Energy: -5.9
Log(D) at pH=7.4: 0.45
Log(P): 2.56
Log S: -1.65
Log(Vapor Pressure): -1.74
Melting Point: -12.24
pKa Acid: 4.73
pKa Basic: 8.45

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.9943
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.9943
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9894
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.9894
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.9302
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.9302
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8309
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8309
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7799
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7799
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7764
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7764
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7600
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7600
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7555
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	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	0.7550
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7550
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7469
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7469
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7468
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7468
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7445
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7445
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7415
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7415
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7412
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7412
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7399
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7399
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7390
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7390
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7338
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7338
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7333
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7333
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7333
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7333
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7330
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7330
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7319
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7319
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7305
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7305
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7275
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7275
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	2	0.7270
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	2	0.7270
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7258
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7258
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7253
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7253
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7212
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7212
o-succinylbenzoate synthase	P29208	MENC_ECOLI	Escherichia coli	2	0.7191
o-succinylbenzoate synthase	P29208	MENC_ECOLI	Escherichia coli	2	0.7191
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7190
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7190
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7102
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7102
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7087
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7087
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7041
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7041

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