CAS RN: 192820-78-3
ES 936
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS192820-78-3
- Purity/Analytical Methods: >99.0%
192820-78-3 / 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
Basic Information
CAS
192820-78-3
Multi CAS
No
Molecular Formula
C18H16N2O6
Molecular Weight
356.300000
Exact Mass
356.100836
SMILES
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey
IBLWSLZYYZHSRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
91.33
TPSA
100.67
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
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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![CAS 192869-50-4 Pyrido[4,3-d]pyrimidine, 5,6,7,8-tetrahydro- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192869-50-4.gif)
