CAS RN: 849061-97-8
Quercetin Hydrate
Product Availability
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5 package records4 with current stock1 grade group
- Product code: ICTP0042
- Purity/Analytical Methods: >96.0%(E)(HPLC)
849061-97-8 / 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate
Basic Information
CAS
849061-97-8
Multi CAS
Yes
Molecular Formula
C15H12O8
Molecular Weight
320.250000
Exact Mass
320.053217
InChI
InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2
InChIKey
OKXFBEYCJRMINR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
5
Molar refractivity
79.86
TPSA
162.86
LogP / Solubility
WLOGP
1.16
MLOGP
1.04
XLogP3
1.16
Consensus LogP
1.12
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
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
