[email protected]
CAS 25395-11-3 Triacetyl Aloe-emodin (Impurity A) molecular structure lightbox
CAS RN: 25395-11-3

Triacetyl Aloe-emodin (Impurity A)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS25395-11-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

25395-11-3 / (4,5-diacetyloxy-9,10-dioxoanthracen-2-yl)methyl acetate

Standard CAS: 25395-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25395-11-3
Multi CAS
No
Molecular Formula
C21H16O8
Molecular Weight
396.300000
Exact Mass
396.084517
SMILES
CC(=O)OCC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=CC=C3OC(=O)C
InChI
InChI=1S/C21H16O8/c1-10(22)27-9-13-7-15-19(17(8-13)29-12(3)24)21(26)18-14(20(15)25)5-4-6-16(18)28-11(2)23/h4-8H,9H2,1-3H3
InChIKey
XWXLCJZCCDHZGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
97.84
TPSA
113.04

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us