CAS RN: 84294-90-6
6-Hydroxy-2-(2-phenylethyl)chromone
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS84294-90-6
- Purity/Analytical Methods: >99.0%
84294-90-6 / 6-hydroxy-2-(2-phenylethyl)chromen-4-one
Basic Information
CAS
84294-90-6
Multi CAS
No
Molecular Formula
C17H14O3
Molecular Weight
266.290000
Exact Mass
266.094294
InChI
InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2
InChIKey
QIYUDFMVCDXKBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78
TPSA
50.44
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
4.2
Consensus LogP
3.46
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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