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2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

CAS No. :2277-92-1MDL No. :MFCD00864507Formula :C13H6Cl5NO3Boiling Point :-Linear Structure Formula :-InChI Key :JYWIYHU

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CAS No. :2277-92-1 Brand :Qitai
Formula :C13H6Cl5NO3 M.W :401.46

Introduction

CAS No. :2277-92-1 MDL No. :MFCD00864507
Formula : C13H6Cl5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JYWIYHUXVMAGLG-UHFFFAOYSA-N
M.W : 401.46 Pubchem ID :16779
Synonyms :
Zanil;Oxiclozanidum;Oxiclozanida;ICI 46683;Diplin;Zanilox;Oxyclozanid
Chemical Name :2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 89.75
TPSA : 69.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 5.74
Log Po/w (WLOGP) : 5.43
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 4.84
Consensus Log Po/w : 4.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.15
Solubility : 0.000284 mg/ml ; 0.000000707 mol/l
Class : Poorly soluble
Log S (Ali) : -6.97
Solubility : 0.0000432 mg/ml ; 0.000000108 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.77
Solubility : 0.0000688 mg/ml ; 0.000000171 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.01
Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:Ⅲ
GHS Pictogram:

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