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CAS 163269-30-5 Bethoxazin molecular structure lightbox
CAS RN: 163269-30-5

Bethoxazin

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Batchno.20250507 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS163269-30-5
  • Purity/Analytical Methods: >99.0%
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163269-30-5 / 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

Standard CAS: 163269-30-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163269-30-5
Multi CAS
No
Molecular Formula
C11H9NO2S2
Molecular Weight
251.300000
Exact Mass
251.007471
SMILES
C1CS(=O)C(=NO1)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2
InChIKey
NRAYWXLNSHEHQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.32
TPSA
38.66

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.4
Consensus LogP
2.27
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P264+P265, P271, P273, P280, P304+P340, P305+P354+P338, P316, P317, P319, P321, P391, P403+P233, P405, and P501

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