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CAS RN: 1354025-34-5
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-((S)-3-hydroxy-pyrrolidin-1-yl)-Methanone
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1354025-34-5
- Purity/Analytical Methods: >99.0%
1354025-34-5 / 2,3-dihydro-1,4-benzodioxin-3-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
Basic Information
CAS
1354025-34-5
Multi CAS
No
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
SMILES
C1CN(C[C@H]1O)C(=O)C2COC3=CC=CC=C3O2
InChI
InChI=1S/C13H15NO4/c15-9-5-6-14(7-9)13(16)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12,15H,5-8H2/t9-,12?/m0/s1
InChIKey
KKGLSUFGUMIMAC-QHGLUPRGSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.56
TPSA
59
LogP / Solubility
WLOGP
0.42
MLOGP
0.38
XLogP3
0.8
Consensus LogP
0.53
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.94
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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(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-((R)-3-hydroxy-pyrrolidin-1-yl)-Methanone
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