CAS RN: 552-58-9

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  • Product code: starshine_CAS552-58-9
  • Purity/Analytical Methods: >99.0%
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552-58-9 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 552-58-9 Multi CAS: Yes

Basic Information

CAS
552-58-9
Multi CAS
Yes
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
InChI
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
InChIKey
SBHXYTNGIZCORC-UHFFFAOYSA-N

Physical Properties

Physical Description
Slightly beige solid; Bland aroma
State
Solid

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
2
Consensus LogP
2.06
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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