Hydroxy-oxobutanoic acid - Compound Card

Hydroxy-oxobutanoic acid

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Hydroxy-oxobutanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Cyperaceae
  • Kingdom: Plantae
  • Class: Butyric Acid
Canonical Smiles O=CCC(C(=O)O)O
InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)
InChIKey XJFSDAQUZXSRMY-UHFFFAOYSA-N
Formula C4H6O4
HBA 3
HBD 2
MW 118.09
Rotatable Bonds 3
TPSA 74.6
LogP -0.98
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 8
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 118.03
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cyperus alternifolius Cyperaceae Plantae 4611

Showing of synonyms

  • Farrag A.R.H, Abdallah H.M.I, et al. (2019). Antiulcer activity of Cyperus alternifolius in relation to its UPLC-MS metabolite fingerprint: A mechanistic study. Phytomedicine : international journal of phytotherapy and phytopharmacology, 2019, 62, 152970. [View] [PubMed]
Pubchem: 178239

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.34
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-1.790
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.400
Plasma Protein Binding
2.6
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
0.270
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.930
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.700
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.280
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
2.580
Rat (Acute)
1.250
Rat (Chronic Oral)
1.970
Fathead Minnow
3.420
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
221.130
Hydration Free Energy
-8.220
Log(D) at pH=7.4
-1.750
Log(P)
-1.1
Log S
0.03
Log(Vapor Pressure)
-5.27
Melting Point
112.4
pKa Acid
3.12
pKa Basic
6.29
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.8750
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8247
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7157
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7002

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