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CAS 1272758-31-2 3-phenyl-1,3,8-triazaspiro[4.5]decan-4-one molecular structure lightbox
CAS RN: 1272758-31-2

3-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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2 package records0 with current stock1 grade group
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Batchno.20260606 1g Out of stock Inquiry
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  • Product code: starshine_CAS1272758-31-2
  • Purity/Analytical Methods: >99.0%
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1272758-31-2 / 3-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Standard CAS: 1272758-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272758-31-2
Multi CAS
No
Molecular Formula
C13H17N3O
Molecular Weight
231.290000
Exact Mass
231.137162
SMILES
C1CNCCC12C(=O)N(CN2)C3=CC=CC=C3
InChI
InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)15-10-16(12)11-4-2-1-3-5-11/h1-5,14-15H,6-10H2
InChIKey
RZMAAQXNIHFKQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.77
TPSA
44.37

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.67
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-3.63

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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