(E)-4-((3-Chlorophenyl)diazenyl)-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide

Introduction

CAS No. :	1473404-51-1	MDL No. :	MFCD32671892
Formula :	C16H11ClN6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEQSBTDRMOZWRP-UHFFFAOYSA-N
M.W :	402.81	Pubchem ID :	4553981
Synonyms :		Chemical Name :	(E)-4-((3-Chlorophenyl)diazenyl)-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.9
TPSA :	166.7 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00179 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.79
Solubility :	0.00000647 mg/ml ; 0.0000000161 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00853 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

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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