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

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:

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