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CAS 28463-30-1 nasunin molecular structure lightbox
CAS RN: 28463-30-1

nasunin

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Batchno.20260628 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS28463-30-1
  • Purity/Analytical Methods: >99.0%
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28463-30-1 / [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate chloride

Standard CAS: 28463-30-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28463-30-1
Multi CAS
Yes
Molecular Formula
C42H47CLO23
Molecular Weight
955.300000
Exact Mass
954.219665
InChI
InChI=1S/C42H46O23.ClH/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41;/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49);1H/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40-,41+,42+;/m0./s1
InChIKey
OUUYNFWYLXMNQZ-HNPHZNNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
22
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
22
H-bond donors
14
Molar refractivity
213.74
TPSA
376.2

LogP / Solubility

WLOGP
-4.61
MLOGP
-3.97
XLogP3
-4.61
Consensus LogP
-4.4
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-11.82

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
10

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