CAS RN: 2210244-83-8
9(10H)-Acridinone, 7-(2-aminoethyl)-1-fluoro-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2210244-83-8
- Purity/Analytical Methods: >99.0%
2210244-83-8 / 7-(2-aminoethyl)-1-fluoro-10H-acridin-9-one
Basic Information
CAS
2210244-83-8
Multi CAS
No
Molecular Formula
C15H13FN2O
Molecular Weight
256.270000
Exact Mass
256.101191
SMILES
C1=CC2=C(C(=C1)F)C(=O)C3=C(N2)C=CC(=C3)CCN
InChI
InChI=1S/C15H13FN2O/c16-11-2-1-3-13-14(11)15(19)10-8-9(6-7-17)4-5-12(10)18-13/h1-5,8H,6-7,17H2,(H,18,19)
InChIKey
SMTKPXKSQXDLCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.79
TPSA
58.88
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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