CAS RN: 41743-73-1
Irisflorentin
Product Availability
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6 package records4 with current stock2 grade groups
- Product code: ICTI1063
- Purity/Analytical Methods: >98.0%(HPLC)
41743-73-1 / 9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Basic Information
CAS
41743-73-1
Multi CAS
Yes
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
InChI
InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
InChIKey
RISXUTCDCPHJFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
100.25
TPSA
85.59
LogP / Solubility
WLOGP
3.22
MLOGP
2.86
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
