CAS RN: 112408-71-6
2′,5,7-Trihydroxy-8-methoxyflavane
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS112408-71-6
- Purity/Analytical Methods: >99.0%
112408-71-6 / (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-,(2S)-
Basic Information
CAS
112408-71-6
Multi CAS
Yes
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
COC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3O)O)O
InChI
InChI=1S/C16H14O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-6,13,17-18,20H,7H2,1H3/t13-/m0/s1
InChIKey
URBNKMKLIWQQRO-ZDUSSCGKSA-N
Synonyms
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-,(2S)-
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
76.75
TPSA
96.22
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
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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