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CAS 55944-38-2 8-BENZYL-1-THIA-4,8-DIAZA-SPIRO[4.5]DECANE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 55944-38-2

8-BENZYL-1-THIA-4,8-DIAZA-SPIRO[4.5]DECANE-3-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS55944-38-2
  • Purity/Analytical Methods: >99.0%
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55944-38-2 / 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

Standard CAS: 55944-38-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55944-38-2
Multi CAS
Yes
Molecular Formula
C15H20N2O2S
Molecular Weight
292.400000
Exact Mass
292.124549
InChI
InChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
InChIKey
MTKKMDPMKIEJJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.7
TPSA
52.57

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
-0.4
Consensus LogP
0.98
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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