CAS RN: 23417-92-7
7-Isopentenyloxy-gamma-fagarine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS23417-92-7
- Purity/Analytical Methods: >99.0%
23417-92-7 / 4,8-dimethoxy-7-(3-methylbut-2-enoxy)furo[2,3-b]quinoline
Basic Information
CAS
23417-92-7
Multi CAS
No
Molecular Formula
C18H19NO4
Molecular Weight
313.300000
Exact Mass
313.131408
SMILES
CC(=CCOC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C
InChI
InChI=1S/C18H19NO4/c1-11(2)7-9-22-14-6-5-12-15(17(14)21-4)19-18-13(8-10-23-18)16(12)20-3/h5-8,10H,9H2,1-4H3
InChIKey
HEMHXTACMCBNFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
13
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
89.55
TPSA
53.72
LogP / Solubility
WLOGP
4.34
MLOGP
3.84
XLogP3
4.3
Consensus LogP
4.16
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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