CAS RN: 15485-80-0
4H-1-BENZOPYRAN-4-ONE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS15485-80-0
- Purity/Analytical Methods: >99.0%
15485-80-0 / 7-hydroxy-3-(4-nitrophenyl)chromen-4-one
Basic Information
CAS
15485-80-0
Multi CAS
No
Molecular Formula
C15H9NO5
Molecular Weight
283.230000
Exact Mass
283.048072
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
InChIKey
CEESSYSSRMOMDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.24
TPSA
93.58
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
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
2.5
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