CAS RN: 52222-87-4
6-BENZOYL-2-NAPHTHOL
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS52222-87-4
- Purity/Analytical Methods: >99.0%
52222-87-4 / (6-hydroxynaphthalen-2-yl)-phenylmethanone
Basic Information
CAS
52222-87-4
Multi CAS
No
Molecular Formula
C17H12O2
Molecular Weight
248.270000
Exact Mass
248.083730
InChI
InChI=1S/C17H12O2/c18-16-9-8-13-10-15(7-6-14(13)11-16)17(19)12-4-2-1-3-5-12/h1-11,18H
InChIKey
MJKZGSBXCWNUHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.49
TPSA
37.3
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
4.2
Consensus LogP
3.77
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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