CAS RN: 52250-35-8
ISOMUCRONULATOL
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5 package records3 with current stock2 grade groups
- Product code: starshine_CAS52250-35-8
- Purity/Analytical Methods: >99.0%
52250-35-8 / 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Basic Information
CAS
52250-35-8
Multi CAS
No
Molecular Formula
C17H18O5
Molecular Weight
302.320000
Exact Mass
302.115424
InChI
InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
InChIKey
NQRBAPDEZYMKFL-UHFFFAOYSA-N
Physical Properties
Melting Point
152 - 153 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.26
TPSA
68.15
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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