CAS RN: 56846-39-0
P-NITROPHENYL BETA-D-MALTOSIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS56846-39-0
- Purity/Analytical Methods: >99.0%
56846-39-0 / 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
56846-39-0
Multi CAS
Yes
Molecular Formula
C18H25NO13
Molecular Weight
463.400000
Exact Mass
463.132590
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1
InChIKey
IAYJZWFYUSNIPN-YMJSIHPXSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
100.13
TPSA
221.67
LogP / Solubility
WLOGP
-3.4
MLOGP
-2.96
XLogP3
-2.6
Consensus LogP
-2.99
Log S (ESOL)
-0.25
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-7.96
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
7.5
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