CAS RN: 370586-05-3

CID 797718

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  • Product code: starshine_CAS370586-05-3
  • Purity/Analytical Methods: >99.0%
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370586-05-3 / 9-hydroxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one

Standard CAS: 370586-05-3 Multi CAS: Yes

Basic Information

CAS
370586-05-3
Multi CAS
Yes
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
InChI
InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-11(8)12(15)16-10/h3-4,6,13-14H,1-2,5H2
InChIKey
VDZXTSOINJESSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.25
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.96
TPSA
62.47

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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