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CAS 22233-82-5 (E)-1-(2,6-Dihydroxyphenyl)ethanone oxiMe molecular structure lightbox
CAS RN: 22233-82-5

(E)-1-(2,6-Dihydroxyphenyl)ethanone oxiMe

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  • Product code: starshine_CAS22233-82-5
  • Purity/Analytical Methods: >99.0%
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22233-82-5 / 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,3-diol

Standard CAS: 22233-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22233-82-5
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C/C(=N\O)/C1=C(C=CC=C1O)O
InChI
InChI=1S/C8H9NO3/c1-5(9-12)8-6(10)3-2-4-7(8)11/h2-4,10-12H,1H3/b9-5+
InChIKey
SIQUZFBZMJKFMN-WEVVVXLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
43.77
TPSA
73.05

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
1.2
Consensus LogP
1.21
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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