CAS RN: 489-73-6
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS489-73-6
- Purity/Analytical Methods: >99.0%
489-73-6 / 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one
Basic Information
CAS
489-73-6
Multi CAS
Yes
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
InChI
InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2
InChIKey
ZPVNWCMRCGXRJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
71.86
TPSA
107.22
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.5
Consensus LogP
1.89
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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