CAS RN: 889460-62-2
(S)-7-Amino-9-methyl-6,7-dihydro-9H-5-oxa-9-aza-benzocyclohepten-8-one
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS889460-62-2
- Purity/Analytical Methods: >99.0%
889460-62-2 / 3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
Basic Information
CAS
889460-62-2
Multi CAS
Yes
Molecular Formula
C10H12N2O2
Molecular Weight
192.210000
Exact Mass
192.089878
InChI
InChI=1S/C10H12N2O2/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13/h2-5,7H,6,11H2,1H3
InChIKey
WGQRJYAYYNVCJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.32
TPSA
55.56
LogP / Solubility
WLOGP
0.37
MLOGP
0.32
XLogP3
0.2
Consensus LogP
0.3
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-3.63
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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