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CAS 156368-84-2 Ehretioside B molecular structure lightbox
CAS RN: 156368-84-2

Ehretioside B

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS156368-84-2
  • Purity/Analytical Methods: >99.0%
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156368-84-2 / 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile

Standard CAS: 156368-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156368-84-2
Multi CAS
No
Molecular Formula
C14H17NO7
Molecular Weight
311.290000
Exact Mass
311.100502
SMILES
C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N
InChI
InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
HVSMXONXCJBJIF-RKQHYHRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
71.82
TPSA
143.4

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.19
XLogP3
-1
Consensus LogP
-1.18
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
Class (SILICOS-IT)
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)
-5.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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