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CAS 160807-49-8 Indirubin-3′-monoxime molecular structure lightbox
CAS RN: 160807-49-8

Indirubin-3′-monoxime

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5 package records5 with current stock3 grade groups
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  • Product code: ICTI1118
  • Purity/Analytical Methods: >98.0%(HPLC)
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160807-49-8 / 3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol

Standard CAS: 160807-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160807-49-8
Multi CAS
No
Molecular Formula
C16H11N3O2
Molecular Weight
277.280000
Exact Mass
277.085127
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O
InChI
InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
InChIKey
FQCPPVRJPILDIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
82.71
TPSA
81.24

LogP / Solubility

WLOGP
4.42
MLOGP
3.9
XLogP3
3.2
Consensus LogP
3.84
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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