CAS RN: 490-31-3
ROBINETIN
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS490-31-3
- Purity/Analytical Methods: >99.0%
490-31-3 / 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Basic Information
CAS
490-31-3
Multi CAS
Yes
Molecular Formula
C15H10O7
Molecular Weight
302.230000
Exact Mass
302.042653
InChI
InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
InChIKey
SOEDEYVDCDYMMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
5
Molar refractivity
76.24
TPSA
131.36
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-3.15
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
2.5
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