CAS RN: 133538-77-9
Apigenin 4′-O-rhamside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS133538-77-9
- Purity/Analytical Methods: >99.0%
133538-77-9 / 5,7-dihydroxy-2-[4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
Basic Information
CAS
133538-77-9
Multi CAS
No
Molecular Formula
C21H20O9
Molecular Weight
416.400000
Exact Mass
416.110732
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21?/m1/s1
InChIKey
RDBPZZVIYGFJKU-XYAYJIHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
104.23
TPSA
149.82
LogP / Solubility
WLOGP
1.08
MLOGP
0.97
XLogP3
0.4
Consensus LogP
0.82
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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