823198-78-3 2-((3-Methoxyphenyl)ethynyl)-6-methylpyridine hydrochloride

Introduction

CAS No. :	823198-78-3	MDL No. :	MFCD19440696
Formula :	C15H14ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BWGVEMBFNIKUJU-UHFFFAOYSA-N
M.W :	259.73	Pubchem ID :	66846253
Synonyms :		Chemical Name :	2-((3-Methoxyphenyl)ethynyl)-6-methylpyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.08
TPSA :	22.12 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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00926 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0146 mg/ml ; 0.0000563 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00185 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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