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CAS 1789703-37-2 vildagliptin Impurity E molecular structure lightbox
CAS RN: 1789703-37-2

vildagliptin Impurity E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1789703-37-2
  • Purity/Analytical Methods: >99.0%
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1789703-37-2 / 2-(3-hydroxy-1-adamantyl)-1-imino-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one

Standard CAS: 1789703-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1789703-37-2
Multi CAS
No
Molecular Formula
C17H25N3O2
Molecular Weight
303.400000
Exact Mass
303.194677
SMILES
C1CC2C(=N)N(CC(=O)N2C1)C34CC5CC(C3)CC(C5)(C4)O
InChI
InChI=1S/C17H25N3O2/c18-15-13-2-1-3-19(13)14(21)9-20(15)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-13,18,22H,1-10H2
InChIKey
ZZYCWDSBZNHPIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.53
TPSA
67.63

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5

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