CAS RN: 52096-50-1
2-Hydroxy-7-O-methylscillascillin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS52096-50-1
- Purity/Analytical Methods: >99.0%
52096-50-1 / 2,5-dihydroxy-7-methoxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
Basic Information
CAS
52096-50-1
Multi CAS
Yes
Molecular Formula
C18H14O7
Molecular Weight
342.300000
Exact Mass
342.073953
InChI
InChI=1S/C18H14O7/c1-22-9-3-11(19)15-14(4-9)25-17(21)18(16(15)20)6-8-2-12-13(5-10(8)18)24-7-23-12/h2-5,17,19,21H,6-7H2,1H3
InChIKey
HQNATRVFSYNBMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
83.57
TPSA
94.45
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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