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CAS 2140-29-6 KOJIBIOSE molecular structure lightbox
CAS RN: 2140-29-6

KOJIBIOSE

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5 package records4 with current stock3 grade groups
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  • Product code: starshine_CAS2140-29-6
  • Purity/Analytical Methods: >99.0%
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2140-29-6 / (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

Standard CAS: 2140-29-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2140-29-6
Multi CAS
No
Molecular Formula
C12H22O11
Molecular Weight
342.300000
Exact Mass
342.116212
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
InChI
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1
InChIKey
PZDOWFGHCNHPQD-OQPGPFOOSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
8
Molar refractivity
69.81
TPSA
197.37

LogP / Solubility

WLOGP
-5.55
MLOGP
-4.87
XLogP3
-5
Consensus LogP
-5.14
Log S (ESOL)
2.07
Class (ESOL)
Highly soluble
Log S (Ali)
1.64
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.77
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.75

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
7

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