CAS RN: 440662-09-9
CeMMEC1
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS440662-09-9
- Purity/Analytical Methods: >99.0%
440662-09-9 / N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
Basic Information
CAS
440662-09-9
Multi CAS
Yes
Molecular Formula
C19H16N2O4
Molecular Weight
336.300000
Exact Mass
336.111007
InChI
InChI=1S/C19H16N2O4/c1-21-11-15(13-4-2-3-5-14(13)19(21)23)18(22)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,22)
InChIKey
PEOQAZBGLOADFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.57
TPSA
69.56
LogP / Solubility
WLOGP
2.56
MLOGP
2.27
XLogP3
1.8
Consensus LogP
2.21
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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