CAS RN: 23445-00-3
SWERTIANOLIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS23445-00-3
- Purity/Analytical Methods: >99.0%
23445-00-3 / 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Basic Information
CAS
23445-00-3
Multi CAS
Yes
Molecular Formula
C20H20O11
Molecular Weight
436.400000
Exact Mass
436.100561
InChI
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
InChIKey
XMVBNLMKPMPWAX-DIKOWXHZSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
6
Molar refractivity
104.27
TPSA
179.28
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.37
XLogP3
0.6
Consensus LogP
-0.08
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-5.71
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
5.5
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