CAS RN: 2379454-98-3
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- Product code: starshine_CAS2379454-98-3
- Purity/Analytical Methods: >99.0%
2379454-98-3 / 5-[4-(3,5-diformylphenyl)-2,1,3-benzothiadiazol-7-yl]benzene-1,3-dicarbaldehyde
Basic Information
CAS
2379454-98-3
Multi CAS
No
Molecular Formula
C22H12N2O4S
Molecular Weight
400.400000
Exact Mass
400.051778
SMILES
C1=C(C2=NSN=C2C(=C1)C3=CC(=CC(=C3)C=O)C=O)C4=CC(=CC(=C4)C=O)C=O
InChI
InChI=1S/C22H12N2O4S/c25-9-13-3-14(10-26)6-17(5-13)19-1-2-20(22-21(19)23-29-24-22)18-7-15(11-27)4-16(8-18)12-28/h1-12H
InChIKey
JPMPJFBLOYFQGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
21
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
109.84
TPSA
94.06
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
2.9
Consensus LogP
3.66
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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