CAS RN: 51857-11-5
7-O-methyleriodictyol
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS51857-11-5
- Purity/Analytical Methods: >99.0%
51857-11-5 / (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
51857-11-5
Multi CAS
Yes
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
InChI
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey
DSAJORLEPQBKDA-AWEZNQCLSA-N
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
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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