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4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-y

4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-y

CAS No. :328968-36-1MDL No. :MFCD01784780Formula :C24H19N3O6Boiling Point :-Linear Structure Formula :-InChI Key :HEKJYZ

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CAS No. :328968-36-1 Brand :Qitai
Formula :C24H19N3O6 M.W :445.42

Introduction

CAS No. :328968-36-1 MDL No. :MFCD01784780
Formula : C24H19N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HEKJYZZSCQBJGB-UNOMPAQXSA-N
M.W : 445.42 Pubchem ID :1285941
Synonyms :
Chemical Name :4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.12
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 131.32
TPSA : 128.93 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 4.24
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 3.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00211 mg/ml ; 0.00000474 mol/l
Class : Moderately soluble
Log S (Ali) : -6.66
Solubility : 0.0000978 mg/ml ; 0.000000219 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.000123 mg/ml ; 0.000000276 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.06
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram: