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CAS 28325-56-6 IVHD-valtrate molecular structure lightbox
CAS RN: 28325-56-6

IVHD-valtrate

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS28325-56-6
  • Purity/Analytical Methods: >99.0%
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28325-56-6 / [6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate

Standard CAS: 28325-56-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28325-56-6
Multi CAS
Yes
Molecular Formula
C27H40O11
Molecular Weight
540.600000
Exact Mass
540.257062
InChI
InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1
InChIKey
QPMVBTMUWDUUTJ-KZYULCMASA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.78
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
1
Molar refractivity
130.93
TPSA
147.19

LogP / Solubility

WLOGP
2.42
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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