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CAS 1368407-41-3 SMX-003 molecular structure lightbox
CAS RN: 1368407-41-3

SMX-003

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260403 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1368407-41-3
  • Purity/Analytical Methods: >99.0%
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1368407-41-3 / 6-bromospiro[3H-indene-2,1'-cyclopropane]-1-one

Standard CAS: 1368407-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1368407-41-3
Multi CAS
No
Molecular Formula
C11H9BrO
Molecular Weight
237.090000
Exact Mass
235.983680
SMILES
C1CC12CC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C11H9BrO/c12-8-2-1-7-6-11(3-4-11)10(13)9(7)5-8/h1-2,5H,3-4,6H2
InChIKey
YKQLKKZITWDVFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
53.84
TPSA
17.07

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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