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CAS 13241-28-6 Chrysophal 8-O-glucoside molecular structure lightbox
CAS RN: 13241-28-6

Chrysophal 8-O-glucoside

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260331 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13241-28-6
  • Purity/Analytical Methods: >99.0%
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13241-28-6 / 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 13241-28-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13241-28-6
Multi CAS
No
Molecular Formula
C21H20O9
Molecular Weight
416.400000
Exact Mass
416.110732
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
InChIKey
WMMOMSNMMDMSRB-JNHRPPPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
100.55
TPSA
153.75

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.28
XLogP3
1.3
Consensus LogP
0.22
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-5.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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