CAS RN: 917807-18-2
2H-Thiopyran-4-carboxylic acid, tetrahydro-, Methyl ester, 1,1-dioxide
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS917807-18-2
- Purity/Analytical Methods: >99.0%
917807-18-2 / methyl 1,1-dioxothiane-4-carboxylate
Basic Information
CAS
917807-18-2
Multi CAS
No
Molecular Formula
C7H12O4S
Molecular Weight
192.240000
Exact Mass
192.045630
InChI
InChI=1S/C7H12O4S/c1-11-7(8)6-2-4-12(9,10)5-3-6/h6H,2-5H2,1H3
InChIKey
UKXKAFOHQCPATQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.39
TPSA
60.44
LogP / Solubility
WLOGP
-0.02
MLOGP
-0.01
XLogP3
-0.1
Consensus LogP
-0.04
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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