CAS RN: 67592-40-9
3-HYDROXY-2-PYRIDIN-4-YL-INDEN-1-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS67592-40-9
- Purity/Analytical Methods: >99.0%
67592-40-9 / 3-hydroxy-2-pyridin-4-ylinden-1-one
Basic Information
CAS
67592-40-9
Multi CAS
No
Molecular Formula
C14H9NO2
Molecular Weight
223.230000
Exact Mass
223.063329
InChI
InChI=1S/C14H9NO2/c16-13-10-3-1-2-4-11(10)14(17)12(13)9-5-7-15-8-6-9/h1-8,16H
InChIKey
JUTDMVMGNNVIOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.45
TPSA
50.19
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
1.9
Consensus LogP
2.33
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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