CAS RN: 6468-55-9
demethylwedelolactone, Analytical reference
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock4 grade groups
- Product code: LIND889755
6468-55-9 / 1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one
Basic Information
CAS
6468-55-9
Multi CAS
No
Molecular Formula
C15H8O7
Molecular Weight
300.220000
Exact Mass
300.027003
InChI
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H
InChIKey
LUTYTNLPIUCKBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
H-bond acceptors
7
H-bond donors
4
Molar refractivity
76.42
TPSA
124.27
LogP / Solubility
WLOGP
2.51
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.28
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.77
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
3
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