CAS RN: 1904611-63-7
PDE1-IN-2
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1904611-63-7
- Purity/Analytical Methods: >99.0%
1904611-63-7 / 6-bromo-7-(cyclopentylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Basic Information
CAS
1904611-63-7
Multi CAS
No
Molecular Formula
C16H21BrN4O2
Molecular Weight
381.270000
Exact Mass
380.084790
SMILES
C1CCC(C1)CN2C(=CN3C(=NN=C3C2=O)C4CCOCC4)Br
InChI
InChI=1S/C16H21BrN4O2/c17-13-10-21-14(12-5-7-23-8-6-12)18-19-15(21)16(22)20(13)9-11-3-1-2-4-11/h10-12H,1-9H2
InChIKey
UDLAXUPVISWZSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
89.7
TPSA
61.42
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1905397-56-9 IN1184, 2,6-dibromo-4,8-bis(4,5-didodecylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1905397-56-9.gif)
