N'-((4-Oxo-4H-chromen-3-yl)methylene)nicotinohydrazide

Introduction

CAS No. :	285986-31-4	MDL No. :	MFCD00124694
Formula :	C16H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	293.28	Pubchem ID :	-
Synonyms :	STAT5 Inhibitor;Signal Transducers and Activators of Transcription 5;MDK-6314	Chemical Name :	N'-((4-Oxo-4H-chromen-3-yl)methylene)nicotinohydrazide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.45
TPSA :	84.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.341 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.309 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000422 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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