CAS RN: 1420290-99-8
HJC0152
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS1420290-99-8
- Purity/Analytical Methods: >99.0%
1420290-99-8 / 2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide;hydrochloride
Basic Information
CAS
1420290-99-8
Multi CAS
No
Molecular Formula
C15H14Cl3N3O4
Molecular Weight
406.600000
Exact Mass
405.004989
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)OCCN.Cl
InChI
InChI=1S/C15H13Cl2N3O4.ClH/c16-9-1-4-14(24-6-5-18)11(7-9)15(21)19-13-3-2-10(20(22)23)8-12(13)17;/h1-4,7-8H,5-6,18H2,(H,19,21);1H
InChIKey
XRZHLOYBZOONSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.31
TPSA
107.49
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
3.91
Consensus LogP
3.76
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42
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
2.5
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