ANPDB

Select a section from the left sidebar

Hexanal

Family: Animalia - Bovidae
Kingdom: Animalia
Class: Aldehyde
- Subclass: Hexanal

Canonical Smiles	CCCCCC=O
InChI	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKey	JARKCYVAAOWBJS-UHFFFAOYSA-N
Formula	C₆H₁₂O
HBA	1
HBD	0
MW	100.16
Rotatable Bonds	4
TPSA	17.07
LogP	1.77
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	7
Formal Charge	0
Fraction CSP3	0.83
Exact Mass	100.09
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: 6184

Cas: 66-25-1

Zinc: ZINC000001641021

Chebi: 88528

Nmrshiftdb2: 60018963

Metabolights: MTBLC88528

Chembl: CHEMBL280331

Comptox: DTXSID2021604

Pdb Ligand: O8Y

Bindingdb: 50028824

CPRiL: 30129

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.22
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.51
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.7

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.13
Plasma Protein Binding: 9.42
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: Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: 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: 8.81
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -0.06
Biodegradation: Toxic
Carcinogenesis: Toxic
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.23
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.1
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: 2.76
Rat (Acute): 1.55
Rat (Chronic Oral): 1.69
Fathead Minnow: 3.56
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: 126.09
Hydration Free Energy: -2.89
Log(D) at pH=7.4: 2.06
Log(P): 2.01
Log S: -1.38
Log(Vapor Pressure): 0.72
Melting Point: -38.09
pKa Acid: 11.71
pKa Basic: 10.36

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.8713
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.8713
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7872
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7872
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7725
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7725
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7699
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7699
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7628
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7628
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7612
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7612
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7608
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7608
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7598
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7598
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7562
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	2	0.7562
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7534
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7534
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7524
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7524
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7483
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7483
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7468
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7468
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7445
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7445
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7438
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7438
Carnitine O-acetyltransferase	P47934	CACP_MOUSE	Mus musculus	2	0.7415
Carnitine O-acetyltransferase	P47934	CACP_MOUSE	Mus musculus	2	0.7415
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7389
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7389
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	2	0.7381
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	2	0.7381
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7367
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7367
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7353
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7353
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7311
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7311
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	2	0.7307
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	2	0.7307
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	2	0.7260
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	2	0.7260
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	2	0.7249
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	2	0.7249
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7244
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7244
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7239
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7239
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7235
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	2	0.7235
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7226
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7226
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7164
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7164
Pyrrolysine--tRNA ligase	Q8PWY1	PYLS_METMA	Methanosarcina mazei	2	0.7070
Pyrrolysine--tRNA ligase	Q8PWY1	PYLS_METMA	Methanosarcina mazei	2	0.7070
Branched-chain-amino-acid aminotransferase, mitochondrial	O15382	BCAT2_HUMAN	Homo sapiens	2	0.7005
Branched-chain-amino-acid aminotransferase, mitochondrial	O15382	BCAT2_HUMAN	Homo sapiens	2	0.7005

Download SDF