CAS RN: 380623-76-7
SM 7368
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS380623-76-7
- Purity/Analytical Methods: >99.0%
380623-76-7 / 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
Basic Information
CAS
380623-76-7
Multi CAS
No
Molecular Formula
C10H5CLN4O5S
Molecular Weight
328.690000
Exact Mass
327.966918
InChI
InChI=1S/C10H5ClN4O5S/c11-6-3-5(1-2-7(6)14(17)18)9(16)13-10-12-4-8(21-10)15(19)20/h1-4H,(H,12,13,16)
InChIKey
XCHLNGBTHLJLFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
74.83
TPSA
128.27
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
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
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