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CAS 93752-78-4 avenacein Y molecular structure lightbox
CAS RN: 93752-78-4

avenacein Y

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Batchno.20251206 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS93752-78-4
  • Purity/Analytical Methods: >99.0%
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93752-78-4 / 5-hydroxy-9-methoxy-2-methyl-4,6-dioxopyrano[3,4-g]chromene-8-carboxylic acid

Standard CAS: 93752-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93752-78-4
Multi CAS
Yes
Molecular Formula
C15H10O8
Molecular Weight
318.230000
Exact Mass
318.037567
InChI
InChI=1S/C15H10O8/c1-5-3-7(16)10-8(22-5)4-6-9(12(10)18)14(19)23-13(11(6)17)15(20)21-2/h3-4,17-18H,1-2H3
InChIKey
JSQAILNRMPHAGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
78.44
TPSA
127.18

LogP / Solubility

WLOGP
1.62
MLOGP
1.44
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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