2-(1-Methyl-1H-pyrazol-5-yl)pyridine

Introduction

CAS No. :	938066-21-8	MDL No. :	MFCD19105119
Formula :	C9H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKAIICPQAWUHEE-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	16216708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.72
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.66 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	13.0 mg/ml ; 0.0816 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.187 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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