CAS RN: 599151-35-6

8-(2-Ethoxyphenyl)-7,8-dihydro-1,3-Dioxolo[4,5-g]quinolin-6(5H)-one

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  • Product code: starshine_CAS599151-35-6
  • Purity/Analytical Methods: >99.0%
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599151-35-6 / 8-(2-ethoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

Standard CAS: 599151-35-6 Multi CAS: No

Basic Information

CAS
599151-35-6
Multi CAS
No
Molecular Formula
C18H17NO4
Molecular Weight
311.300000
Exact Mass
311.115758
InChI
InChI=1S/C18H17NO4/c1-2-21-15-6-4-3-5-11(15)12-8-18(20)19-14-9-17-16(7-13(12)14)22-10-23-17/h3-7,9,12H,2,8,10H2,1H3,(H,19,20)
InChIKey
YKSYGLXHLSPWLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.27
TPSA
56.79

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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