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CAS 95939-10-9 8-benzyl-1-cyclohexyl-1,3,8-triazaspiro[4,5]decan-4-one molecular structure lightbox
CAS RN: 95939-10-9

8-benzyl-1-cyclohexyl-1,3,8-triazaspiro[4,5]decan-4-one

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Batchno.20250425 1g Out of stock Inquiry
Batchno.20250325 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS95939-10-9
  • Purity/Analytical Methods: >99.0%
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95939-10-9 / 8-benzyl-1-cyclohexyl-1,3,8-triazaspiro[4.5]decan-4-one

Standard CAS: 95939-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
95939-10-9
Multi CAS
No
Molecular Formula
C20H29N3O
Molecular Weight
327.500000
Exact Mass
327.231063
InChI
InChI=1S/C20H29N3O/c24-19-20(23(16-21-19)18-9-5-2-6-10-18)11-13-22(14-12-20)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,21,24)
InChIKey
REWBCBYJTJKXOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.41
TPSA
35.58

LogP / Solubility

WLOGP
2.74
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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