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CAS 3744-02-3 4-Penten-2-one, 4-methyl- molecular structure lightbox
CAS RN: 3744-02-3

4-Penten-2-one, 4-methyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260508 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3744-02-3
  • Purity/Analytical Methods: >99.0%
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3744-02-3 / 4-methylpent-4-en-2-one

Standard CAS: 3744-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3744-02-3
Multi CAS
No
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
InChI
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
InChIKey
VADUDTKCGJKNDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
30.11
TPSA
17.07

LogP / Solubility

WLOGP
1.54
MLOGP
1.34
XLogP3
1.3
Consensus LogP
1.39
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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