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CAS 439-89-4 Gentiannine molecular structure lightbox
CAS RN: 439-89-4

Gentiannine

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS439-89-4
  • Purity/Analytical Methods: >99.0%
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439-89-4 / 4-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one

Standard CAS: 439-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439-89-4
Multi CAS
Yes
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
InChI
InChI=1S/C10H9NO2/c1-2-7-6-13-10(12)9-5-11-4-3-8(7)9/h2-5,7H,1,6H2
InChIKey
SXQJTAWFIBJTMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.46
TPSA
39.19

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.3
Consensus LogP
1.39
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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