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CAS 1748-81-8 Carabrone molecular structure lightbox
CAS RN: 1748-81-8

Carabrone

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 100mg In stock Shanghai Inquiry
Batchno.20250902 10mg In stock Shanghai Inquiry
Batchno.20250611 250mg In stock Shanghai Inquiry
Batchno.20250723 25mg In stock Shanghai Inquiry
Batchno.20250702 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1748-81-8
  • Purity/Analytical Methods: >99.0%
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1748-81-8 / (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one

Standard CAS: 1748-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1748-81-8
Multi CAS
No
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
SMILES
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
InChI
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
InChIKey
AGIQIKMGJVLKMA-NLRWUALESA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.75
TPSA
43.37

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2
Consensus LogP
2.24
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.46

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
4

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