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CAS 1902168-17-5 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 1902168-17-5

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS1902168-17-5
  • Purity/Analytical Methods: >99.0%
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1902168-17-5 / [4-[(4-boronophenyl)diazenyl]phenyl]boronic acid

Standard CAS: 1902168-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1902168-17-5
Multi CAS
No
Molecular Formula
C12H12B2N2O4
Molecular Weight
269.900000
Exact Mass
270.098317
SMILES
B(C1=CC=C(C=C1)N=NC2=CC=C(C=C2)B(O)O)(O)O
InChI
InChI=1S/C12H12B2N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8,17-20H
InChIKey
SPJQNBILZYROPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
76.71
TPSA
105.64

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.47
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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