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CAS 173485-12-6 IANBD AMIDE molecular structure lightbox
CAS RN: 173485-12-6

IANBD AMIDE

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Batchno.20250123 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS173485-12-6
  • Purity/Analytical Methods: >99.0%
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173485-12-6 / 2-iodo-N-methyl-N-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide

Standard CAS: 173485-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173485-12-6
Multi CAS
No
Molecular Formula
C12H14IN5O4
Molecular Weight
419.180000
Exact Mass
419.009050
SMILES
CN(CCN(C)C(=O)CI)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
InChI
InChI=1S/C12H14IN5O4/c1-16(5-6-17(2)10(19)7-13)8-3-4-9(18(20)21)12-11(8)14-22-15-12/h3-4H,5-7H2,1-2H3
InChIKey
NIYRYQYZEATYFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
88.25
TPSA
105.61

LogP / Solubility

WLOGP
1.46
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24

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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