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CAS 52811-31-1 2,4-Dimethoxy-5-[(S)-1-phenyl-2-propenyl]phenol molecular structure lightbox
CAS RN: 52811-31-1

2,4-Dimethoxy-5-[(S)-1-phenyl-2-propenyl]phenol

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Batchno.20250917 5mg Out of stock Inquiry
  • Product code: starshine_CAS52811-31-1
  • Purity/Analytical Methods: >99.0%
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52811-31-1 / 2,4-dimethoxy-5-[(1S)-1-phenylprop-2-enyl]phenol

Standard CAS: 52811-31-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52811-31-1
Multi CAS
Yes
Molecular Formula
C17H18O3
Molecular Weight
270.320000
Exact Mass
270.125594
InChI
InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m0/s1
InChIKey
SLLCQEPKLKMZKP-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.69
TPSA
38.69

LogP / Solubility

WLOGP
3.73
MLOGP
3.29
XLogP3
4
Consensus LogP
3.67
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

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

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