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CAS 1795785-80-6 N-Acetyl Sitagliptin-d3, 98 atom ％ molecular structure lightbox
CAS RN: 1795785-80-6

N-Acetyl Sitagliptin-d3, 98 atom ％

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Batchno.20260204 50mg Out of stock 15 business days Inquiry
  • Product code: LINN874269
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1795785-80-6 / 2,2,2-trideuterio-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]acetamide

Standard CAS: 1795785-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1795785-80-6
Multi CAS
No
Molecular Formula
C18H17F6N5O2
Molecular Weight
452.400000
Exact Mass
452.147474
SMILES
[2H]C([2H])([2H])C(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
InChI
InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1/i1D3
InChIKey
YGFMQPHTQKCJPI-KMKPOHAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.68
TPSA
80.12

LogP / Solubility

WLOGP
2.19
MLOGP
1.96
XLogP3
1
Consensus LogP
1.72
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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