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CAS 106055-11-2 1-O-p-Coumaroylglycerol molecular structure lightbox
CAS RN: 106055-11-2

1-O-p-Coumaroylglycerol

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2 package records1 with current stock2 grade groups
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  • Product code: starshine_CAS106055-11-2
  • Purity/Analytical Methods: >99.0%
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106055-11-2 / 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | (E)-2,3-dihydroxypropyl 3-(4-hydroxyphenyl)acrylate | RefChem:1050885

Standard CAS: 106055-11-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106055-11-2
Multi CAS
Yes
Molecular Formula
C12H14O5
Molecular Weight
238.240000
Exact Mass
238.084124
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC(CO)O)O
InChI
InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+
InChIKey
YUQSZTOOHLGKGG-ZZXKWVIFSA-N
Synonyms
2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (E)-2,3-dihydroxypropyl 3-(4-hydroxyphenyl)acrylate RefChem:1050885 1-o-p-coumaroylglycerol 1-O-trans-p-Coumaroylglycerol

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
61.19
TPSA
86.99

LogP / Solubility

WLOGP
0.3
MLOGP
0.27
XLogP3
0.5
Consensus LogP
0.36
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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