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CAS 132741-56-1 Butylchlorogenate molecular structure lightbox
CAS RN: 132741-56-1

Butylchlorogenate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250111 1mg In stock Shanghai Inquiry
Batchno.20250722 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS132741-56-1
  • Purity/Analytical Methods: >99.0%
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132741-56-1 / butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

Standard CAS: 132741-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132741-56-1
Multi CAS
No
Molecular Formula
C20H26O9
Molecular Weight
410.400000
Exact Mass
410.157682
SMILES
CCCCOC(=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/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1
InChIKey
VNLREARKISTOAD-SNQQTVKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
5
Molar refractivity
100.75
TPSA
153.75

LogP / Solubility

WLOGP
0.61
MLOGP
0.56
XLogP3
1.2
Consensus LogP
0.79
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-4.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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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