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CAS 4233-96-9 (-)-Gallocatechin gallate, analytical reference molecular structure lightbox
CAS RN: 4233-96-9

(-)-Gallocatechin gallate, analytical reference

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  • Product code: LING810431
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4233-96-9 / [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 4233-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4233-96-9
Multi CAS
Yes
Molecular Formula
C22H18O11
Molecular Weight
458.400000
Exact Mass
458.084911
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
InChIKey
WMBWREPUVVBILR-NQIIRXRSSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
8
Molar refractivity
108.92
TPSA
197.37

LogP / Solubility

WLOGP
2.23
MLOGP
2
XLogP3
1.2
Consensus LogP
1.81
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

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
4

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