![CAS 46001-09-6 6,7,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/46001-09-6.gif)
CAS RN: 46001-09-6
6,7,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4(5H)-one
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS46001-09-6
- Purity/Analytical Methods: >99.0%
46001-09-6 / 4a,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
Basic Information
CAS
46001-09-6
Multi CAS
Yes
Molecular Formula
C8H11N3O
Molecular Weight
165.190000
Exact Mass
165.090212
InChI
InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKey
IQNFPZIIHKFPMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.62
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.53
TPSA
53.82
LogP / Solubility
MLOGP
-0.01
XLogP3
-0.7
Consensus LogP
-0.24
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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