CAS RN: 5488-36-8
4,4-dimethylisoquinoline-1,3(2H,4H)-dione(WXC08802)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS5488-36-8
- Purity/Analytical Methods: >99.0%
5488-36-8 / 4,4-dimethylisoquinoline-1,3-dione
Basic Information
CAS
5488-36-8
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
InChI
InChI=1S/C11H11NO2/c1-11(2)8-6-4-3-5-7(8)9(13)12-10(11)14/h3-6H,1-2H3,(H,12,13,14)
InChIKey
VSRVOIDBBCKMTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.94
TPSA
46.17
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1.6
Consensus LogP
1.3
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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