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CAS 2228824-10-8 (6-benzyl-6-azaspiro[3.4]octan-8-yl)methanol molecular structure lightbox
CAS RN: 2228824-10-8

(6-benzyl-6-azaspiro[3.4]octan-8-yl)methanol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250104 100mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2228824-10-8
  • Purity/Analytical Methods: >99.0%
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2228824-10-8 / (6-benzyl-6-azaspiro[3.4]octan-8-yl)methanol

Standard CAS: 2228824-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2228824-10-8
Multi CAS
No
Molecular Formula
C15H21NO
Molecular Weight
231.330000
Exact Mass
231.162314
SMILES
C1CC2(C1)CN(CC2CO)CC3=CC=CC=C3
InChI
InChI=1S/C15H21NO/c17-11-14-10-16(12-15(14)7-4-8-15)9-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2
InChIKey
XLVOOPVDGINFQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.58
TPSA
23.47

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

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