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N-(4-Nitro-3-(trifluoromethyl)phenyl)isobutyramide

N-(4-Nitro-3-(trifluoromethyl)phenyl)isobutyramide

CAS No. :13311-84-7MDL No. :MFCD00072009Formula :C11H11F3N2O3Boiling Point :-Linear Structure Formula :-InChI Key :MKXKF

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CAS No. :13311-84-7 Brand :Qitai
Formula :C11H11F3N2O3 M.W :276.21

Introduction

CAS No. :13311-84-7 MDL No. :MFCD00072009
Formula : C11H11F3N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKXKFYHWDHIYRV-UHFFFAOYSA-N
M.W : 276.21 Pubchem ID :3397
Synonyms :
SCH 13521;Niftolide;Testotard. FLUT.;Tecnoflut;Tafenil;Prostogenat;Prostica;Prostadirex;Prostacur;Profamid;Oncosal;Grisetin;Fugerel;Flutaplex;Flutan;Flutamin;Flutamex;FlutaGry;Flutacan;Flutabene;Flulem;Fluken;Flucinome;Eulexine;Euflex;Drogenil;Chimax;Apimid;Eulexin;Niftolid;Flugerel;Flucinom;NSC 251876;NSC 147834
Chemical Name :N-(4-Nitro-3-(trifluoromethyl)phenyl)isobutyramide

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.19
TPSA : 74.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0749 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00693 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0902 mg/ml ; 0.000327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05
Signal Word:Danger Class:9
Precautionary Statements:P201-P260-P263-P264-P270-P271-P273-P304+P340+P312-P308+P313-P391-P501 UN#:3077
Hazard Statements:H332-H362-H372-H411 Packing Group:Ⅲ
GHS Pictogram:

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