CAS RN: 38412-82-7
3,4,4′,7-Tetrahydroxyflavan
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS38412-82-7
- Purity/Analytical Methods: >99.0%
38412-82-7 / 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol
Basic Information
CAS
38412-82-7
Multi CAS
Yes
Molecular Formula
C15H14O5
Molecular Weight
274.270000
Exact Mass
274.084124
InChI
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14+,15-/m1/s1
InChIKey
NTLUSUFJOUMRLA-QLFBSQMISA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
4
Molar refractivity
70.55
TPSA
90.15
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1
Consensus LogP
1.36
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-3.24
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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