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CAS 449733-84-0 Specneuzhenide molecular structure lightbox
CAS RN: 449733-84-0

Specneuzhenide

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  • Product code: starshine_CAS449733-84-0
  • Purity/Analytical Methods: >99.0%
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449733-84-0 / methyl (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 449733-84-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
449733-84-0
Multi CAS
Yes
Molecular Formula
C31H42O17
Molecular Weight
686.700000
Exact Mass
686.242200
InChI
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
InChIKey
STKUCSFEBXPTAY-GSUVRYNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
8
Molar refractivity
157.09
TPSA
260.59

LogP / Solubility

WLOGP
-2.52
MLOGP
-2.16
XLogP3
-2.2
Consensus LogP
-2.29
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly 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)
-8.69

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
10

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