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CAS 96382-91-1 Neonuezhenide molecular structure lightbox
CAS RN: 96382-91-1

Neonuezhenide

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Batchno.20250109 10mg Out of stock Inquiry
  • Product code: starshine_CAS96382-91-1
  • Purity/Analytical Methods: >99.0%
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96382-91-1 / methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 96382-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96382-91-1
Multi CAS
Yes
Molecular Formula
C31H42O18
Molecular Weight
702.700000
Exact Mass
702.237114
InChI
InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
InChIKey
IQOYABZSYGZAAQ-OEUACMKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
9
Molar refractivity
158.76
TPSA
280.82

LogP / Solubility

WLOGP
-2.81
MLOGP
-2.41
XLogP3
-2.6
Consensus LogP
-2.61
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-9

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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