CAS RN: 6601-62-3
cirsimaritin
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS6601-62-3
- Purity/Analytical Methods: >99.0%
6601-62-3 / 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Basic Information
CAS
6601-62-3
Multi CAS
Yes
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
InChI
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
InChIKey
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.35
TPSA
89.13
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2
Consensus LogP
2.48
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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