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CAS 62043-53-2 Onitisin 2′-O-glucoside molecular structure lightbox
CAS RN: 62043-53-2

Onitisin 2′-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS62043-53-2
  • Purity/Analytical Methods: >99.0%
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62043-53-2 / (2S)-4-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one

Standard CAS: 62043-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62043-53-2
Multi CAS
Yes
Molecular Formula
C21H30O9
Molecular Weight
426.500000
Exact Mass
426.188983
InChI
InChI=1S/C21H30O9/c1-9-11(4-5-29-20-18(27)17(26)16(25)13(7-22)30-20)10(2)15(24)12-6-21(3,8-23)19(28)14(9)12/h13,16-18,20,22-27H,4-8H2,1-3H3/t13-,16-,17+,18-,20-,21+/m1/s1
InChIKey
CHKURBWNBQWBGM-VXYBAJBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
6
Molar refractivity
104.23
TPSA
156.91

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.76
XLogP3
0.3
Consensus LogP
-0.45
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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