CAS RN: 107585-77-3
4′-Demethyl-3,9-dihydroeucomin
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS107585-77-3
- Purity/Analytical Methods: >99.0%
107585-77-3 / 5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
DTXSID101143264 | 2,3-Dihydro-5,7-dihydroxy-3-((4-hydroxyphenyl)methyl)-4H-1-benzopyran-4-one | 2,3-Dihydro-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-4H-1-benzopyran-4-one
Basic Information
CAS
107585-77-3
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
SMILES
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2
InChIKey
FIASLUPJXGTCKM-UHFFFAOYSA-N
Synonyms
DTXSID101143264
2,3-Dihydro-5,7-dihydroxy-3-((4-hydroxyphenyl)methyl)-4H-1-benzopyran-4-one
2,3-Dihydro-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-4H-1-benzopyran-4-one
RefChem:1059378
DTXCID701574869
Physical Properties
Melting Point
103 - 104 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.9
TPSA
86.99
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.9
Consensus LogP
2.37
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
-
DehydroforMouregine
- CAS RN: 107633-69-2
- Product Code: starshine_CAS107633-69-2
- Purity/Analytical method: >99.0%
-
Methylamino-phenyl-acetic acid methyl ester
- CAS RN: 107635-11-0
- Product Code: starshine_CAS107635-11-0
- Purity/Analytical method: >99.0%
-
3-Buten-2-one,4-[(1R,2S,3S,4R,4aS,8aS)-decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-,(3E)-
- CAS RN: 107647-14-3
- Product Code: starshine_CAS107647-14-3
- Purity/Analytical method: >99.0%
-
-
![CAS 107647-14-3 3-Buten-2-one,4-[(1R,2S,3S,4R,4aS,8aS)-decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-,(3E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/107647-14-3.gif)
