CAS RN: 2545-00-8
AFZELECHIN
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2545-00-8
- Purity/Analytical Methods: >99.0%
2545-00-8 / 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Basic Information
CAS
2545-00-8
Multi CAS
No
Molecular Formula
C15H14O5
Molecular Weight
274.270000
Exact Mass
274.084124
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1
InChIKey
RSYUFYQTACJFML-DZGCQCFKSA-N
Physical Properties
Melting Point
221 - 222 °C
Physical Description
Solid
State
Solid
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
70.96
TPSA
90.15
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
0.7
Consensus LogP
1.39
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS25456-04-6
- Purity/Analytical method: >99.0%
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