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CAS 71933-54-5 sarmentosine molecular structure lightbox
CAS RN: 71933-54-5

sarmentosine

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Batchno.20251130 1mg Out of stock Inquiry
  • Product code: starshine_CAS71933-54-5
  • Purity/Analytical Methods: >99.0%
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71933-54-5 / 2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Standard CAS: 71933-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71933-54-5
Multi CAS
Yes
Molecular Formula
C11H17NO7
Molecular Weight
275.250000
Exact Mass
275.100502
InChI
InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/t7-,8-,9+,10-,11-/m1/s1
InChIKey
FWAYDNJCBHNWQD-KAMPLNKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
60.5
TPSA
143.4

LogP / Solubility

WLOGP
-2.75
MLOGP
-2.42
XLogP3
-3.1
Consensus LogP
-2.76
Log S (ESOL)
0.52
Class (ESOL)
Highly soluble
Log S (Ali)
0.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.24
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)
-6.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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