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CAS 1789703-36-1 Vildagliptin Related Compound F molecular structure lightbox
CAS RN: 1789703-36-1

Vildagliptin Related Compound F

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260211 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1789703-36-1
  • Purity/Analytical Methods: >99.0%
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1789703-36-1 / 2-(3-hydroxy-1-adamantyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

Standard CAS: 1789703-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1789703-36-1
Multi CAS
No
Molecular Formula
C17H24N2O3
Molecular Weight
304.400000
Exact Mass
304.178693
SMILES
C1CC2C(=O)N(CC(=O)N2C1)C34CC5CC(C3)CC(C5)(C4)O
InChI
InChI=1S/C17H24N2O3/c20-14-9-19(15(21)13-2-1-3-18(13)14)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-13,22H,1-10H2
InChIKey
XPKCFFJRILBMTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.81
TPSA
60.85

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
0.8
Consensus LogP
0.84
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9.5

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