CAS RN: 28608-75-5
Orientin
Product Availability
Choose a grade to view its available package options.
11 package records7 with current stock4 grade groups
- Product code: ICTO0503
- Purity/Analytical Methods: >98.0%(HPLC)
28608-75-5 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Basic Information
CAS
28608-75-5
Multi CAS
Yes
Molecular Formula
C21H20O11
Molecular Weight
448.400000
Exact Mass
448.100561
InChI
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey
PLAPMLGJVGLZOV-VPRICQMDSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
8
Molar refractivity
107.3
TPSA
201.28
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.15
XLogP3
-0.2
Consensus LogP
-0.18
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
