CAS RN: 2957-21-3

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  • Product code: starshine_CAS2957-21-3
  • Purity/Analytical Methods: >99.0%
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2957-21-3 / (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

Standard CAS: 2957-21-3 Multi CAS: Yes

Basic Information

CAS
2957-21-3
Multi CAS
Yes
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
InChI
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChIKey
DJOJDHGQRNZXQQ-AWEZNQCLSA-N

Physical Properties

Melting Point
152 °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
2
Molar refractivity
75.08
TPSA
75.99

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

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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