Pentanoic acid - Compound Card

Pentanoic acid

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Pentanoic acid

Structure
Zoomed Structure
  • Family: Animalia - Bovidae
  • Kingdom: Animalia
  • Class: Acid
    • Subclass: Pentanoic Acid
Canonical Smiles CCCCC(=O)O
InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Formula C5H10O2
HBA 1
HBD 1
MW 102.13
Rotatable Bonds 3
TPSA 37.3
LogP 1.26
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 7
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 102.07
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: 7991
Kegg Ligand: C00803
Chebi: 17418
Nmrshiftdb2: 8237
Metabolights: MTBLC17418
Drugbank: DB02406
Pdb Ligand: LEA
CPRiL: 76143

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
-3.81
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.19
Plasma Protein Binding
11.22
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
2.57
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.36
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.0
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
2.18
Rat (Acute)
1.53
Rat (Chronic Oral)
2.14
Fathead Minnow
3.47
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
195.35
Hydration Free Energy
-5.85
Log(D) at pH=7.4
-0.48
Log(P)
1.43
Log S
-0.45
Log(Vapor Pressure)
-0.9
Melting Point
-22.06
pKa Acid
4.67
pKa Basic
8.21
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 0.9844
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.9844
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8804
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8804
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8013
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8013
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7804
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7804
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7666
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7666
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7475
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7475
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7432
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7432
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7311
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7311
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7205
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7205
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7174
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7174
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7165
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7165
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7113
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7113
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7099
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7099
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7054
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7054
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7018
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7018

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