CAS RN: 159109-11-2
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- Product code: starshine_CAS159109-11-2
- Purity/Analytical Methods: >99.0%
159109-11-2 / 5-ethyl-7,8-dimethoxypyrrolo[3,4-c]isoquinoline-1,3-dione
Basic Information
CAS
159109-11-2
Multi CAS
No
Molecular Formula
C15H14N2O4
Molecular Weight
286.280000
Exact Mass
286.095357
SMILES
CCC1=NC2=C(C3=CC(=C(C=C31)OC)OC)C(=O)NC2=O
InChI
InChI=1S/C15H14N2O4/c1-4-9-7-5-10(20-2)11(21-3)6-8(7)12-13(16-9)15(19)17-14(12)18/h5-6H,4H2,1-3H3,(H,17,18,19)
InChIKey
ULVWJFBHQIXEPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.02
TPSA
77.52
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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