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CAS 123483-19-2 3-O-Caffeoylquinic acid methyl ester molecular structure lightbox
CAS RN: 123483-19-2

3-O-Caffeoylquinic acid methyl ester

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5 package records1 with current stock2 grade groups
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Batchno.20251206 1mg / 10mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS123483-19-2
  • Purity/Analytical Methods: >99.0%
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123483-19-2 / methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

Standard CAS: 123483-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123483-19-2
Multi CAS
No
Molecular Formula
C17H20O9
Molecular Weight
368.300000
Exact Mass
368.110732
SMILES
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKey
MZNIJRAPCCELQX-AWOKGZDASA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
86.9
TPSA
153.75

LogP / Solubility

WLOGP
-0.56
MLOGP
-0.47
XLogP3
-0.1
Consensus LogP
-0.38
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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