CAS RN: 30462-34-1
THEAFLAVINE-3-GALLATE, Analytical reference
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: LINT889663
30462-34-1 / [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
30462-34-1
Multi CAS
Yes
Molecular Formula
C36H28O16
Molecular Weight
716.600000
Exact Mass
716.137735
InChI
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
InChIKey
KMJPKUVSXFVQGZ-WQLSNUALSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
29
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
16
H-bond donors
11
Molar refractivity
175.55
TPSA
284.36
LogP / Solubility
WLOGP
3.19
MLOGP
2.87
XLogP3
1.8
Consensus LogP
2.62
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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