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CAS 31835-06-0 SUCROSE MONOCAPRATE molecular structure lightbox
CAS RN: 31835-06-0

SUCROSE MONOCAPRATE

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  • Product code: starshine_CAS31835-06-0
  • Purity/Analytical Methods: >99.0%
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31835-06-0 / [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] decanoate

Standard CAS: 31835-06-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31835-06-0
Multi CAS
Yes
Molecular Formula
C22H40O12
Molecular Weight
496.500000
Exact Mass
496.251977
InChI
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)34-22(20(31)18(29)16(27)13(10-23)33-22)21(12-25)19(30)17(28)14(11-24)32-21/h13-14,16-20,23-25,27-31H,2-12H2,1H3/t13-,14-,16-,17-,18+,19+,20-,21+,22+/m1/s1
InChIKey
KQXPBHIAPSOIPX-RAGLHBGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.95
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
8
Molar refractivity
115.2
TPSA
206.6

LogP / Solubility

WLOGP
-2.32
MLOGP
-2
Consensus LogP
-1.44
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.39

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
7

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