CAS RN: 6545-99-9
phebalosin
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS6545-99-9
- Purity/Analytical Methods: >99.0%
6545-99-9 / 7-methoxy-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
Basic Information
CAS
6545-99-9
Multi CAS
Yes
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
InChI
InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1
InChIKey
YTDNHMHONBWCBV-UKRRQHHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.46
TPSA
51.97
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.6
Consensus LogP
2.64
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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