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CAS 1038602-12-8 Creoside III molecular structure lightbox
CAS RN: 1038602-12-8

Creoside III

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  • Product code: starshine_CAS1038602-12-8
  • Purity/Analytical Methods: >99.0%
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1038602-12-8 / [(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxybenzoate

Creoside III | orb1680897 | AKOS040762974

Standard CAS: 1038602-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1038602-12-8
Multi CAS
No
Molecular Formula
C18H24O9
Molecular Weight
384.400000
Exact Mass
384.142032
SMILES
C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/COC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C18H24O9/c1-10(9-26-17(24)11-2-4-12(20)5-3-11)6-7-25-18-16(23)15(22)14(21)13(8-19)27-18/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1
InChIKey
SJZVWMQXLNGSLZ-HEFLOINYSA-N
Synonyms
Creoside III orb1680897 AKOS040762974 F94146

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
5
Molar refractivity
91.87
TPSA
145.91

LogP / Solubility

WLOGP
-0.69
MLOGP
-0.58
XLogP3
0.1
Consensus LogP
-0.39
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

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)
-5.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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