CAS RN: 35214-81-4
Anhydrobyankangelicin
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS35214-81-4
- Purity/Analytical Methods: >99.0%
35214-81-4 / 4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
Basic Information
CAS
35214-81-4
Multi CAS
No
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
InChI
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3
InChIKey
GYJATVZZLSOXTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
84.15
TPSA
78.88
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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