CAS RN: 83529-62-8
LEUCOSCEPTOSIDEA
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS83529-62-8
- Purity/Analytical Methods: >99.0%
83529-62-8 / [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Basic Information
CAS
83529-62-8
Multi CAS
Yes
Molecular Formula
C30H38O15
Molecular Weight
638.600000
Exact Mass
638.221071
InChI
InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
ZMYQRHSOVRDQDL-CPPDSBOHSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
8
Molar refractivity
151.98
TPSA
234.29
LogP / Solubility
WLOGP
-0.71
MLOGP
-0.57
XLogP3
-0.2
Consensus LogP
-0.49
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-7.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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