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CAS 143202-36-2 3-O-GalloylMucic acid molecular structure lightbox
CAS RN: 143202-36-2

3-O-GalloylMucic acid

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Batchno.20250622 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS143202-36-2
  • Purity/Analytical Methods: >99.0%
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143202-36-2 / [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 143202-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143202-36-2
Multi CAS
No
Molecular Formula
C28H24O16
Molecular Weight
616.500000
Exact Mass
616.106435
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3
InChIKey
AHOPFKRXJRLLGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
16
H-bond donors
10
Molar refractivity
143.86
TPSA
277.27

LogP / Solubility

WLOGP
1.18
MLOGP
1.08
XLogP3
1.7
Consensus LogP
1.32
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly 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)
-5.65

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
7.5

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