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CAS 148044-44-4 1-(3-(1-Hydroxy-3-methylbutyl)-4-methoxyphenyl)ethan-1-one molecular structure lightbox
CAS RN: 148044-44-4

1-(3-(1-Hydroxy-3-methylbutyl)-4-methoxyphenyl)ethan-1-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS148044-44-4
  • Purity/Analytical Methods: >99.0%
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148044-44-4 / 1-[3-(1-hydroxy-3-methylbutyl)-4-methoxyphenyl]ethanone

Standard CAS: 148044-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148044-44-4
Multi CAS
No
Molecular Formula
C14H20O3
Molecular Weight
236.310000
Exact Mass
236.141245
SMILES
CC(C)CC(C1=C(C=CC(=C1)C(=O)C)OC)O
InChI
InChI=1S/C14H20O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9,13,16H,7H2,1-4H3
InChIKey
LKMLLBCTPPDIRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.41
TPSA
46.53

LogP / Solubility

WLOGP
2.98
MLOGP
2.62
XLogP3
2.4
Consensus LogP
2.67
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.05

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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