7-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)-4-(p-tolyloxy)quinoline

Introduction

CAS No. :	2158197-70-5	MDL No. :	MFCD31813738
Formula :	C24H24N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPVLPCIBKVWFDT-UHFFFAOYSA-N
M.W :	384.47	Pubchem ID :	134817449
Synonyms :		Chemical Name :	7-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)-4-(p-tolyloxy)quinoline

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.54
TPSA :	51.97 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00345 mg/ml ; 0.00000897 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00549 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000368 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.93

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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