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CAS 17616-76-1 Cycloheptanone-2,2,7,7-d4 molecular structure lightbox
CAS RN: 17616-76-1

Cycloheptanone-2,2,7,7-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17616-76-1
  • Purity/Analytical Methods: >99.0%
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17616-76-1 / 2,2,7,7-tetradeuteriocycloheptan-1-one

Standard CAS: 17616-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17616-76-1
Multi CAS
No
Molecular Formula
C7H12O
Molecular Weight
116.190000
Exact Mass
116.113922
SMILES
[2H]C1(CCCCC(C1=O)([2H])[2H])[2H]
InChI
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2/i5D2,6D2
InChIKey
CGZZMOTZOONQIA-NZLXMSDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.86
H-bond acceptors
1
Molar refractivity
32.71
TPSA
17.07

LogP / Solubility

WLOGP
1.91
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.05

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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