2-ethylthiolane-1,1-dioxide - Compound Card

2-ethylthiolane-1,1-dioxide

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2-ethylthiolane-1,1-dioxide

Structure
Zoomed Structure
  • Family: Plantae - Cannabaceae
  • Kingdom: Plantae
  • Class: Thiol
Canonical Smiles CCC1CCCS1(=O)=O
InChI InChI=1S/C6H12O2S/c1-2-6-4-3-5-9(6,7)8/h6H,2-5H2,1H3
InChIKey ZCDDAQJNJWLCLL-UHFFFAOYSA-N
Formula C6H12O2S
HBA 2
HBD 0
MW 148.23
Rotatable Bonds 1
TPSA 34.14
LogP 0.97
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 148.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Celtis africana Cannabaceae Plantae 266494

Showing of synonyms

  • Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCCS1(=O)=O

Level: 0

Mol. Weight: 148.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.92
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.03

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.01
Plasma Protein Binding
25.69
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.53
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.04
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.07
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
2.13
Rat (Acute)
2.01
Rat (Chronic Oral)
1.43
Fathead Minnow
3.63
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
285.72
Hydration Free Energy
-7.63
Log(D) at pH=7.4
-0.35
Log(P)
-0.17
Log S
-0.57
Log(Vapor Pressure)
-1.9
Melting Point
57.72
pKa Acid
9.96
pKa Basic
5.61
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 0.8449
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7663
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7538
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7382
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7369
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7333
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7311
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7231
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7187
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7180
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7137
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7088
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7021
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7016

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