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CAS 220611-41-6 GB-1a molecular structure lightbox
CAS RN: 220611-41-6

GB-1a

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Batchno.20260219 5mg Out of stock Inquiry
  • Product code: starshine_CAS220611-41-6
  • Purity/Analytical Methods: >99.0%
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220611-41-6 / (2R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Standard CAS: 220611-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220611-41-6
Multi CAS
No
Molecular Formula
C30H22O10
Molecular Weight
542.500000
Exact Mass
542.121297
SMILES
C1[C@@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27+,29-/m1/s1
InChIKey
MXEIKUWMKSYEII-KBKXWFDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
138.51
TPSA
173.98

LogP / Solubility

WLOGP
4.73
MLOGP
4.2
XLogP3
4.6
Consensus LogP
4.51
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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