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CAS 1221158-13-9 Acarbose (sulfate) molecular structure lightbox
CAS RN: 1221158-13-9

Acarbose (sulfate)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 200mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1221158-13-9
  • Purity/Analytical Methods: >99.0%
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1221158-13-9 / (2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal;sulfuric acid

Standard CAS: 1221158-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1221158-13-9
Multi CAS
No
Molecular Formula
C25H45NO22S
Molecular Weight
743.700000
Exact Mass
743.215393
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)CO.OS(=O)(=O)O
InChI
InChI=1S/C25H43NO18.H2O4S/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28;1-5(2,3)4/h2,4,7,9-27,29-40H,3,5-6H2,1H3;(H2,1,2,3,4)/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-;/m1./s1
InChIKey
XHZAGRIRYDJUSP-PKCKZCPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.88
Rotatable bonds
13
H-bond acceptors
21
H-bond donors
16
Molar refractivity
153.1
TPSA
403.61

LogP / Solubility

WLOGP
-9.37
MLOGP
-8.18
XLogP3
-9.37
Consensus LogP
-8.97
Log S (ESOL)
2.31
Class (ESOL)
Highly soluble
Log S (Ali)
1.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.73
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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