CAS RN: 52589-11-4
phellamurin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS52589-11-4
- Purity/Analytical Methods: >99.0%
52589-11-4 / (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
52589-11-4
Multi CAS
Yes
Molecular Formula
C26H30O11
Molecular Weight
518.500000
Exact Mass
518.178812
InChI
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
InChIKey
GRDZTDZJQRPNCN-YIANMRPHSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
127.45
TPSA
186.37
LogP / Solubility
WLOGP
0.46
MLOGP
0.45
XLogP3
2
Consensus LogP
0.97
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-5.55
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
8
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