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CAS 1346013-80-6 UE2343 molecular structure lightbox
CAS RN: 1346013-80-6

UE2343

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Batchno.20260319 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1346013-80-6
  • Purity/Analytical Methods: >99.0%
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1346013-80-6 / [(1R,5S)-3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

Standard CAS: 1346013-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346013-80-6
Multi CAS
No
Molecular Formula
C19H19N5O2S
Molecular Weight
381.500000
Exact Mass
381.125946
SMILES
C1C[C@H]2CC(C[C@@H]1N2C(=O)C3=CSC(=C3)C4=CNN=C4)(C5=NC=CC=N5)O
InChI
InChI=1S/C19H19N5O2S/c25-17(12-6-16(27-11-12)13-9-22-23-10-13)24-14-2-3-15(24)8-19(26,7-14)18-20-4-1-5-21-18/h1,4-6,9-11,14-15,26H,2-3,7-8H2,(H,22,23)/t14-,15+,19?
InChIKey
MMZFGTAMARVHAF-RTHVDDQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
100.04
TPSA
95

LogP / Solubility

WLOGP
2.58
MLOGP
2.29
XLogP3
1.1
Consensus LogP
1.99
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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