![CAS 40106-58-9 4-CHLORO-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[4,5]THIENO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40106-58-9.gif)
CAS RN: 40106-58-9
4-CHLORO-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[4,5]THIENO[2,3-D]PYRIMIDINE
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS40106-58-9
- Purity/Analytical Methods: >99.0%
40106-58-9 / 3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
Basic Information
CAS
40106-58-9
Multi CAS
No
Molecular Formula
C11H11CLN2S
Molecular Weight
238.740000
Exact Mass
238.033147
InChI
InChI=1S/C11H11ClN2S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2
InChIKey
AUYMUMFPLSANID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.45
H-bond acceptors
3
Molar refractivity
63.68
TPSA
25.78
LogP / Solubility
WLOGP
3.61
MLOGP
3.18
XLogP3
4.3
Consensus LogP
3.7
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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