CAS RN: 6264-93-3
2-AMINO-2,4,6-CYCLOHEPTATRIEN-1-ONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS6264-93-3
- Purity/Analytical Methods: >99.0%
6264-93-3 / 2-aminocyclohepta-2,4,6-trien-1-one
Basic Information
CAS
6264-93-3
Multi CAS
No
Molecular Formula
C7H7NO
Molecular Weight
121.140000
Exact Mass
121.052764
InChI
InChI=1S/C7H7NO/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)
InChIKey
PIOPKWFBKZTUMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.12
TPSA
43.09
LogP / Solubility
WLOGP
0.63
MLOGP
0.54
XLogP3
0.2
Consensus LogP
0.46
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.97
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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