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

Introduction

CAS No. :	1432597-26-6	MDL No. :	MFCD28099808
Formula :	C25H22N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBDGBGOVJPEFBT-UHFFFAOYSA-N
M.W :	406.48	Pubchem ID :	60182388
Synonyms :	BMP Inhibitor III	Chemical Name :	5-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	31
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 :	130.52
TPSA :	58.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00582 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.025 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.0000014 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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