4-(5-(2-(3-Methylbenzylidene)hydrazinyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine

Introduction

CAS No. :	1232221-74-7	MDL No. :	MFCD28386328
Formula :	C23H23N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFZQYGBLRIKROZ-PCLIKHOPSA-N
M.W :	413.48	Pubchem ID :	56927660
Synonyms :		Chemical Name :	4-(5-(2-(3-Methylbenzylidene)hydrazinyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.39
TPSA :	79.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00904 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00895 mg/ml ; 0.0000216 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000411 mg/ml ; 0.0000000993 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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