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CAS 94367-42-7 9-O-Methylnissolin 3-O-glucoside, Analytical reference molecular structure lightbox
CAS RN: 94367-42-7

9-O-Methylnissolin 3-O-glucoside, Analytical reference

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  • Product code: LINO889827
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94367-42-7 / (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 94367-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94367-42-7
Multi CAS
Yes
Molecular Formula
C23H26O10
Molecular Weight
462.400000
Exact Mass
462.152597
InChI
InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m0/s1
InChIKey
PCIXSTFFMHVOMF-PBGSHFJYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
111.99
TPSA
136.3

LogP / Solubility

WLOGP
0.49
MLOGP
0.46
XLogP3
0.8
Consensus LogP
0.58
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-5.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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