CAS RN: 212701-97-8
Xanthiazone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS212701-97-8
- Purity/Analytical Methods: >99.0%
212701-97-8 / 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione
Basic Information
CAS
212701-97-8
Multi CAS
No
Molecular Formula
C11H13NO3S
Molecular Weight
239.290000
Exact Mass
239.061614
SMILES
CC1(C(=CC(=O)C2=C1SCC(=O)N2)CO)C
InChI
InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15)
InChIKey
DNLBWKAXMIGTSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.58
TPSA
66.4
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
0.1
Consensus LogP
0.4
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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