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CAS 523-66-0 EVOLITRINE, Analytical reference molecular structure lightbox
CAS RN: 523-66-0

EVOLITRINE, Analytical reference

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523-66-0 / 4,7-dimethoxyfuro[2,3-b]quinoline

Standard CAS: 523-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
523-66-0
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
InChI
InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3
InChIKey
TWGHMXOYRUTQOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64.62
TPSA
44.49

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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