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CAS 335599-07-0 3-Oxabicyclo[3.1.0]hexane-6-carboxylicacid,ethylester(9CI) molecular structure lightbox
CAS RN: 335599-07-0

3-Oxabicyclo[3.1.0]hexane-6-carboxylicacid,ethylester(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS335599-07-0
  • Purity/Analytical Methods: >99.0%
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335599-07-0 / ethyl 3-oxabicyclo[3.1.0]hexane-6-carboxylate

Standard CAS: 335599-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
335599-07-0
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
InChI
InChI=1S/C8H12O3/c1-2-11-8(9)7-5-3-10-4-6(5)7/h5-7H,2-4H2,1H3
InChIKey
XAESUVRCRNJFDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
37.92
TPSA
35.53

LogP / Solubility

WLOGP
0.44
MLOGP
0.38
XLogP3
0.4
Consensus LogP
0.41
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.36

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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