CAS RN: 80604-16-6
2′,5,6′,7-Tetrahydroxyflavane
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS80604-16-6
- Purity/Analytical Methods: >99.0%
80604-16-6 / (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Basic Information
CAS
80604-16-6
Multi CAS
Yes
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
InChI
InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2/t13-/m0/s1
InChIKey
TWELZOKMSAJRKP-ZDUSSCGKSA-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
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
Leadlikeness
Yes
Synthetic Accessibility
3
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