CAS RN: 154447-38-8
LY 303511
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS154447-38-8
- Purity/Analytical Methods: >99.0%
154447-38-8 / 8-phenyl-2-piperazin-1-ylchromen-4-one
Basic Information
CAS
154447-38-8
Multi CAS
No
Molecular Formula
C19H18N2O2
Molecular Weight
306.400000
Exact Mass
306.136828
SMILES
C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2
InChIKey
NGAGMBNBKCDCDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93
TPSA
45.48
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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