CAS RN: 489-35-0
GOSSYPETIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS489-35-0
- Purity/Analytical Methods: >99.0%
489-35-0 / 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
Basic Information
CAS
489-35-0
Multi CAS
Yes
Molecular Formula
C15H10O8
Molecular Weight
318.230000
Exact Mass
318.037567
InChI
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
InChIKey
YRRAGUMVDQQZIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
6
Molar refractivity
77.91
TPSA
151.59
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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