CAS RN: 53101-49-8
(R)-(+)-6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID
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10 package records9 with current stock3 grade groups
- Product code: starshine_CAS53101-49-8
- Purity/Analytical Methods: >99.0%
53101-49-8 / 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
Basic Information
CAS
53101-49-8
Multi CAS
Yes
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
InChI
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/t14-/m1/s1
InChIKey
GLEVLJDDWXEYCO-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.31
TPSA
66.76
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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