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CAS 180-93-8 Cyclohexanone trimethylene acetal molecular structure lightbox
CAS RN: 180-93-8

Cyclohexanone trimethylene acetal

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250106 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS180-93-8
  • Purity/Analytical Methods: >99.0%
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180-93-8 / 1,5-dioxaspiro[5.5]undecane

Standard CAS: 180-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180-93-8
Multi CAS
No
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
SMILES
C1CCC2(CC1)OCCCO2
InChI
InChI=1S/C9H16O2/c1-2-5-9(6-3-1)10-7-4-8-11-9/h1-8H2
InChIKey
LSDTWMHYCLFXBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
42.34
TPSA
18.46

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.8
Consensus LogP
1.9
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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