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CAS 188742-80-5 4,5-Di-O-caffeoylquinic acid methyl ester molecular structure lightbox
CAS RN: 188742-80-5

4,5-Di-O-caffeoylquinic acid methyl ester

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  • Product code: starshine_CAS188742-80-5
  • Purity/Analytical Methods: >99.0%
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188742-80-5 / methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Standard CAS: 188742-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188742-80-5
Multi CAS
No
Molecular Formula
C26H26O12
Molecular Weight
530.500000
Exact Mass
530.142426
SMILES
COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
InChIKey
PKJBSZTYNDRXEQ-GMGOHGFSSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
129.58
TPSA
200.28

LogP / Solubility

WLOGP
1.12
MLOGP
1.02
XLogP3
1.9
Consensus LogP
1.35
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-5.16

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
6

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