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CAS 83161-56-2 5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-2-oxo-, (5R,8S,8aS)- molecular structure lightbox
CAS RN: 83161-56-2

5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-2-oxo-, (5R,8S,8aS)-

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260515 100mg Out of stock Inquiry
Batchno.20250927 25mg In stock Shanghai Inquiry
Batchno.20251112 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS83161-56-2
  • Purity/Analytical Methods: >99.0%
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83161-56-2 / 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

Standard CAS: 83161-56-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83161-56-2
Multi CAS
No
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
InChI
InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1
InChIKey
ZFHSKBJBODQVBX-AXTRIDKLSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.09
TPSA
54.37

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.4
Consensus LogP
2.66
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.13

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
3

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