CAS RN: 31721-95-6
3,5,7-Trihydroxychromone
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS31721-95-6
- Purity/Analytical Methods: >99.0%
31721-95-6 / 3,5,7-trihydroxychromen-4-one
Basic Information
CAS
31721-95-6
Multi CAS
Yes
Molecular Formula
C9H6O5
Molecular Weight
194.140000
Exact Mass
194.021523
InChI
InChI=1S/C9H6O5/c10-4-1-5(11)8-7(2-4)14-3-6(12)9(8)13/h1-3,10-12H
InChIKey
OZNMEZAXFKUCPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
47.48
TPSA
90.9
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
