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CAS 38695-41-9 4,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one molecular structure lightbox
CAS RN: 38695-41-9

4,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one

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  • Product code: starshine_CAS38695-41-9
  • Purity/Analytical Methods: >99.0%
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38695-41-9 / 4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

Standard CAS: 38695-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38695-41-9
Multi CAS
Yes
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
InChI
InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)
InChIKey
OAEZQCLAAGSHHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.36
TPSA
60.55

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
2.9
Consensus LogP
2.89
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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