CAS RN: 460331-61-7
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS460331-61-7
- Purity/Analytical Methods: >99.0%
460331-61-7 / furan-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
Basic Information
CAS
460331-61-7
Multi CAS
No
Molecular Formula
C20H22N4O2S
Molecular Weight
382.500000
Exact Mass
382.146347
InChI
InChI=1S/C20H22N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h4,6,12H,2-3,5,7-11H2,1H3
InChIKey
GDPDARVUXXOYAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
14
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
105.62
TPSA
62.47
LogP / Solubility
WLOGP
3.43
MLOGP
3.04
XLogP3
4
Consensus LogP
3.49
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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