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CAS 302939-48-6 2-bromo-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide molecular structure lightbox
CAS RN: 302939-48-6

2-bromo-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide

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  • Product code: starshine_CAS302939-48-6
  • Purity/Analytical Methods: >99.0%
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302939-48-6 / 2-bromo-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide

Standard CAS: 302939-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
302939-48-6
Multi CAS
Yes
Molecular Formula
BC17H14ORn3S
Molecular Weight
388.300000
Exact Mass
387.004100
InChI
InChI=1S/C17H14BrN3OS/c18-12-7-3-1-5-10(12)16(22)21-15-14-11-6-2-4-8-13(11)23-17(14)20-9-19-15/h1,3,5,7,9H,2,4,6,8H2,(H,19,20,21,22)
InChIKey
KFSLRFWIPVMBNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.15
TPSA
54.88

LogP / Solubility

WLOGP
4.58
MLOGP
4.06
XLogP3
4.6
Consensus LogP
4.41
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83

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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