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CAS 1434141-96-4 cis-8-(BenzylaMino)hexahydro-oxazolo[3,4-a]pyridin-3-one molecular structure lightbox
CAS RN: 1434141-96-4

cis-8-(BenzylaMino)hexahydro-oxazolo[3,4-a]pyridin-3-one

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Batchno.20250510 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1434141-96-4
  • Purity/Analytical Methods: >99.0%
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1434141-96-4 / (8R,8aR)-8-(benzylamino)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

Standard CAS: 1434141-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1434141-96-4
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
C1C[C@H]([C@@H]2COC(=O)N2C1)NCC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O2/c17-14-16-8-4-7-12(13(16)10-18-14)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13-/m1/s1
InChIKey
JXMGZQLHAJPGBK-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.15
TPSA
41.57

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.97

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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