CAS RN: 53538-13-9
Apigenin 7-O-methylglucuronide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS53538-13-9
- Purity/Analytical Methods: >99.0%
53538-13-9 / methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Basic Information
CAS
53538-13-9
Multi CAS
Yes
Molecular Formula
C22H20O11
Molecular Weight
460.400000
Exact Mass
460.100561
InChI
InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1
InChIKey
XXKIWCKZQFBXIR-SXFAUFNYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
5
Molar refractivity
110.58
TPSA
176.12
LogP / Solubility
WLOGP
0.23
MLOGP
0.23
XLogP3
1.4
Consensus LogP
0.62
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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(-)-BICUCULLINE METHOCHLORIDE
- CAS RN: 53552-05-9
- Product Code: starshine_CAS53552-05-9
- Purity/Analytical method: >99.0%
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