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CAS 438220-99-6 2-(1,3-BENZODIOXOL-5-YL)-6-METHYLQUINOLINE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 438220-99-6

2-(1,3-BENZODIOXOL-5-YL)-6-METHYLQUINOLINE-4-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS438220-99-6
  • Purity/Analytical Methods: >99.0%
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438220-99-6 / 2-(1,3-benzodioxol-5-yl)-6-methylquinoline-4-carboxylic acid

Standard CAS: 438220-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
438220-99-6
Multi CAS
No
Molecular Formula
C18H13NO4
Molecular Weight
307.300000
Exact Mass
307.084458
InChI
InChI=1S/C18H13NO4/c1-10-2-4-14-12(6-10)13(18(20)21)8-15(19-14)11-3-5-16-17(7-11)23-9-22-16/h2-8H,9H2,1H3,(H,20,21)
InChIKey
MFJIYRWFCABQBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85
TPSA
68.65

LogP / Solubility

WLOGP
3.64
MLOGP
3.21
XLogP3
3.6
Consensus LogP
3.48
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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