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CAS 154461-64-0 Methyl 5-O-feruloylquinate molecular structure lightbox
CAS RN: 154461-64-0

Methyl 5-O-feruloylquinate

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  • Product code: starshine_CAS154461-64-0
  • Purity/Analytical Methods: >99.0%
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154461-64-0 / methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

Standard CAS: 154461-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154461-64-0
Multi CAS
No
Molecular Formula
C18H22O9
Molecular Weight
382.400000
Exact Mass
382.126382
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)OC)O)O
InChI
InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(23)26-2)8-12(20)16(14)22/h3-7,12,14,16,19-20,22,24H,8-9H2,1-2H3/b6-4+/t12-,14-,16+,18-/m1/s1
InChIKey
CPYDMLXRLHYXSV-JZAYIOOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
91.79
TPSA
142.75

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.2
XLogP3
0.2
Consensus LogP
-0.08
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-5.23

Drug-likeness / Medicinal Chemistry

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

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