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CAS 29652-81-1 1-(3,4,5-Trimethoxyphenyl)Propan-1-Ol molecular structure lightbox
CAS RN: 29652-81-1

1-(3,4,5-Trimethoxyphenyl)Propan-1-Ol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS29652-81-1
  • Purity/Analytical Methods: >99.0%
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29652-81-1 / 1-(3,4,5-trimethoxyphenyl)propan-1-ol

Standard CAS: 29652-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29652-81-1
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
InChI
InChI=1S/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3
InChIKey
FLYMDKWKEGXJLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.35
TPSA
47.92

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
1.5
Consensus LogP
1.85
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

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