2-Methyl-6-(phenylethynyl)pyridine hydrochloride

Introduction

CAS No. :	219911-35-0	MDL No. :	MFCD02262119
Formula :	C14H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKDHDJBNEKXCBI-UHFFFAOYSA-N
M.W :	229.70	Pubchem ID :	9794588
Synonyms :	MPEP (hydrochloride);MPEP Hydrochloride	Chemical Name :	2-Methyl-6-(phenylethynyl)pyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.59
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00897 mg/ml ; 0.000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.0188 mg/ml ; 0.0000819 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00222 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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