CAS RN: 2945-88-2
sophorobioside, Analytical reference
Product Availability
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5 package records3 with current stock1 grade group
- Product code: LINS889655
2945-88-2 / 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
Basic Information
CAS
2945-88-2
Multi CAS
Yes
Molecular Formula
C27H30O14
Molecular Weight
578.500000
Exact Mass
578.163556
InChI
InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
SNJVNAXLTOIYQN-XQCQZFFBSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
8
Molar refractivity
136.87
TPSA
228.97
LogP / Solubility
WLOGP
-1.1
MLOGP
-0.92
XLogP3
-0.2
Consensus LogP
-0.74
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-7.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
