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CAS 1638544-64-5 (S)-Alogliptin Benzoate Salt molecular structure lightbox
CAS RN: 1638544-64-5

(S)-Alogliptin Benzoate Salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1638544-64-5
  • Purity/Analytical Methods: >99.0%
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1638544-64-5 / 2-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid

Standard CAS: 1638544-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638544-64-5
Multi CAS
No
Molecular Formula
C25H27N5O4
Molecular Weight
461.500000
Exact Mass
461.206304
SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@@H](C3)N.C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m0./s1
InChIKey
KEJICOXJTRHYAK-RSAXXLAASA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
129.03
TPSA
134.35

LogP / Solubility

WLOGP
1.78
MLOGP
1.6
XLogP3
1.78
Consensus LogP
1.72
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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