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CAS 282546-99-0 5-BROMO-3-(1,4-DIOXASPIRO[4.5]DEC-7-EN-8-YL)-1H-INDOLE molecular structure lightbox
CAS RN: 282546-99-0

5-BROMO-3-(1,4-DIOXASPIRO[4.5]DEC-7-EN-8-YL)-1H-INDOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS282546-99-0
  • Purity/Analytical Methods: >99.0%
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282546-99-0 / 5-bromo-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1H-indole

Standard CAS: 282546-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
282546-99-0
Multi CAS
No
Molecular Formula
C16H16BrNO2
Molecular Weight
334.210000
Exact Mass
333.036440
SMILES
C1CC2(CC=C1C3=CNC4=C3C=C(C=C4)Br)OCCO2
InChI
InChI=1S/C16H16BrNO2/c17-12-1-2-15-13(9-12)14(10-18-15)11-3-5-16(6-4-11)19-7-8-20-16/h1-3,9-10,18H,4-8H2
InChIKey
ZGKVTJQGVWHCDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.46
TPSA
34.25

LogP / Solubility

WLOGP
4.24
MLOGP
3.75
XLogP3
3.2
Consensus LogP
3.73
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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