CAS RN: 957217-65-1
BTZ043 (BTZ038, BTZ044)
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11 package records8 with current stock4 grade groups
- Product code: starshine_CAS957217-65-1
- Purity/Analytical Methods: >99.0%
957217-65-1 / 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Basic Information
CAS
957217-65-1
Multi CAS
Yes
Molecular Formula
C17F3H16N3O5S
Molecular Weight
431.400000
Exact Mass
431.076276
InChI
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
InChIKey
GTUIRORNXIOHQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
98.22
TPSA
94.8
LogP / Solubility
WLOGP
3.32
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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