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CAS 64121-98-8 Di-O-Methylcrenatin molecular structure lightbox
CAS RN: 64121-98-8

Di-O-Methylcrenatin

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2 package records0 with current stock2 grade groups
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Batchno.20260626 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS64121-98-8
  • Purity/Analytical Methods: >99.0%
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64121-98-8 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

Standard CAS: 64121-98-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64121-98-8
Multi CAS
Yes
Molecular Formula
C15H22O9
Molecular Weight
346.330000
Exact Mass
346.126382
InChI
InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKey
RWIINOLFQCPJMH-VVSAWPALSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
5
Molar refractivity
79.86
TPSA
138.07

LogP / Solubility

WLOGP
-1.63
MLOGP
-1.41
XLogP3
-2
Consensus LogP
-1.68
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-5.99

Drug-likeness / Medicinal Chemistry

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

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