Isovaleric acid - Compound Card

Isovaleric acid

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Isovaleric acid

Structure
Zoomed Structure
  • Family: Plantae - Brassicaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CC(CC(=O)O)C
InChI InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-N
Formula C5H10O2
HBA 1
HBD 1
MW 102.13
Rotatable Bonds 2
TPSA 37.3
LogP 1.12
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 Brassica oleracea Brassicaceae Plantae 3712

Showing of synonyms

  • Ben Sassi A, Ascrizzi R, et al. (2022). Volatiles, phenolic compounds, antioxidant and antibacterial properties of kohlrabi leaves. Natural product research, 2022, 36(12), 3143-3148. [View] [PubMed]
Pubchem: 10430
Kegg Ligand: C08262
Chebi: 28484
Nmrshiftdb2: 10018374
Metabolights: MTBLC28484
Drugbank: DB03750
Pdb Ligand: IVA
CPRiL: 35308

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.6
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.77
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.2
Plasma Protein Binding
8.55
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
2.87
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.39
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.98
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.23
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
2.1
Rat (Acute)
1.89
Rat (Chronic Oral)
2.15
Fathead Minnow
3.36
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
181.81
Hydration Free Energy
-6.02
Log(D) at pH=7.4
-0.36
Log(P)
1.19
Log S
-0.1
Log(Vapor Pressure)
-0.62
Melting Point
-24.14
pKa Acid
4.74
pKa Basic
7.42
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 0.9433
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8474
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.8228
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.8010
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7623
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7155
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7055
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7012

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