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CAS 4927-36-0 5-methyl-5-phenylhexan-3-one molecular structure lightbox
CAS RN: 4927-36-0

5-methyl-5-phenylhexan-3-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250224 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4927-36-0
  • Purity/Analytical Methods: >99.0%
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4927-36-0 / 5-methyl-5-phenylhexan-3-one

Standard CAS: 4927-36-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4927-36-0
Multi CAS
Yes
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
InChI
InChI=1S/C13H18O/c1-4-12(14)10-13(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKey
VEZKFOIEZCNFBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
59.38
TPSA
17.07

LogP / Solubility

WLOGP
3.33
MLOGP
2.93
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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