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CAS 3580-38-9 2-BENZOYLCYCLOHEXANONE molecular structure lightbox
CAS RN: 3580-38-9

2-BENZOYLCYCLOHEXANONE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250803 25g In stock Inquiry
Batchno.20250530 5g In stock Inquiry
  • Product code: starshine_CAS3580-38-9
  • Purity/Analytical Methods: >99.0%
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3580-38-9 / 2-benzoylcyclohexan-1-one

Standard CAS: 3580-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3580-38-9
Multi CAS
Yes
Molecular Formula
C13H14O2
Molecular Weight
202.250000
Exact Mass
202.099380
InChI
InChI=1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey
YTVQIZRDLKWECQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.74
TPSA
34.14

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.09

Drug-likeness / Medicinal Chemistry

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

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