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CAS 1973415-50-7 (2RS)-Lotaustralin molecular structure lightbox
CAS RN: 1973415-50-7

(2RS)-Lotaustralin

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Batchno.20260429 2mg Out of stock Inquiry
  • Product code: starshine_CAS1973415-50-7
  • Purity/Analytical Methods: >99.0%
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1973415-50-7 / 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile

Standard CAS: 1973415-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1973415-50-7
Multi CAS
No
Molecular Formula
C11H19NO6
Molecular Weight
261.270000
Exact Mass
261.121237
SMILES
CCC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11?/m1/s1
InChIKey
WEWBWVMTOYUPHH-GXUZYPEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
59.16
TPSA
123.17

LogP / Solubility

WLOGP
-1.5
MLOGP
-1.32
XLogP3
-1.1
Consensus LogP
-1.31
Log S (ESOL)
-0.25
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very 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)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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