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CAS 207124-69-4 N N’-BIS(SALICYLIDENE)-1 2-PHENYLENE- molecular structure lightbox
CAS RN: 207124-69-4

N N’-BIS(SALICYLIDENE)-1 2-PHENYLENE-

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  • Product code: starshine_CAS207124-69-4
  • Purity/Analytical Methods: >99.0%
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207124-69-4 / cobalt;2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;hydrate

Standard CAS: 207124-69-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207124-69-4
Multi CAS
No
Molecular Formula
C20H18CoN2O3
Molecular Weight
393.300000
Exact Mass
393.064936
SMILES
C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O.O.[Co]
InChI
InChI=1S/C20H16N2O2.Co.H2O/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;/h1-14,23-24H;;1H2
InChIKey
YHQRENMIEXZQDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.78
TPSA
96.68

LogP / Solubility

WLOGP
3.77
MLOGP
3.34
XLogP3
3.77
Consensus LogP
3.63
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
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
Yes
Log Kp (skin permeation)
-2.44

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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