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CAS 178032-63-8 (1S,2R,6S,7R)-4,4-DIMETHYL-3,5-DIOXA-8-AZATRICYCLO[5.2.1.0(2,6)]DECAN-9-ONE molecular structure lightbox
CAS RN: 178032-63-8

(1S,2R,6S,7R)-4,4-DIMETHYL-3,5-DIOXA-8-AZATRICYCLO[5.2.1.0(2,6)]DECAN-9-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS178032-63-8
  • Purity/Analytical Methods: >99.0%
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178032-63-8 / (1S,2R,6S,7R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

Standard CAS: 178032-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178032-63-8
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
CC1(O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)NC3=O)C
InChI
InChI=1S/C9H13NO3/c1-9(2)12-6-4-3-5(7(6)13-9)10-8(4)11/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5+,6+,7-/m0/s1
InChIKey
CSGIROCFQXHTKS-WNJXEPBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.86
TPSA
47.56

LogP / Solubility

WLOGP
0.02
MLOGP
0.02
XLogP3
-0.2
Consensus LogP
-0.05
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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