4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)quinoline

Introduction

CAS No. :	396129-53-6	MDL No. :
Formula :	C17H12N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBCXZJCWDGCXQT-UHFFFAOYSA-N
M.W :	272.30	Pubchem ID :	447966
Synonyms :		Chemical Name :	4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.56
TPSA :	54.46 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0374 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0789 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000172 mg/ml ; 0.0000000631 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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