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CAS 391611-36-2 SPLICEOSTATIN A molecular structure lightbox
CAS RN: 391611-36-2

SPLICEOSTATIN A

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  • Product code: starshine_CAS391611-36-2
  • Purity/Analytical Methods: >99.0%
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391611-36-2 / [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

Standard CAS: 391611-36-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
391611-36-2
Multi CAS
Yes
Molecular Formula
C28H43NO8
Molecular Weight
521.600000
Exact Mass
521.298867
InChI
InChI=1S/C28H43NO8/c1-17(9-12-24-26(32)28(16-34-28)15-27(6,33-7)37-24)8-11-23-18(2)14-22(20(4)36-23)29-25(31)13-10-19(3)35-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26+,27-,28+/m0/s1
InChIKey
XKSGIJNRMWHQIQ-CGPJBNNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.71
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
137.52
TPSA
115.85

LogP / Solubility

WLOGP
2.97
MLOGP
2.65
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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