CAS RN: 154447-35-5
NU7026
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS154447-35-5
- Purity/Analytical Methods: >99.0%
154447-35-5 / 2-morpholin-4-ylbenzo[h]chromen-4-one
Basic Information
CAS
154447-35-5
Multi CAS
No
Molecular Formula
C17H15NO3
Molecular Weight
281.300000
Exact Mass
281.105193
SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey
KKTZALUTXUZPSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
83.02
TPSA
42.68
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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