CAS RN: 524-12-9
Wedelolactone
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock3 grade groups
- Product code: ICTW0015
- Purity/Analytical Methods: >98.0%(HPLC)
524-12-9 / 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Basic Information
CAS
524-12-9
Multi CAS
Yes
Molecular Formula
C16H10O7
Molecular Weight
314.250000
Exact Mass
314.042653
InChI
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
InChIKey
XQDCKJKKMFWXGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
3
Molar refractivity
81.31
TPSA
113.27
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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
No
Log Kp (skin permeation)
-2.64
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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