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CAS 1329-27-7 rheochrysin molecular structure lightbox
CAS RN: 1329-27-7

rheochrysin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250907 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1329-27-7
  • Purity/Analytical Methods: >99.0%
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1329-27-7 / 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 1329-27-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1329-27-7
Multi CAS
No
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
InChIKey
POMKXWCJRHNLRP-DQMLXFRHSA-N

Physical Properties

Melting Point
204 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
107.1
TPSA
162.98

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.27
XLogP3
1.2
Consensus LogP
0.2
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-5.68

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

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