4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline hydrochloride

Introduction

CAS No. :	1062368-62-0	MDL No. :	MFCD17392570
Formula :	C25H23ClN6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCCDKTWDGDFRME-UHFFFAOYSA-N
M.W :	442.94	Pubchem ID :	54613581
Synonyms :		Chemical Name :	4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.48
TPSA :	58.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.37
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) :	-5.56
Solubility :	0.00123 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00403 mg/ml ; 0.00000909 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.00000152 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

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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