1-(4-Aminophenyl)pyridin-1-ium chloride

Introduction

CAS No. :	78427-26-6	MDL No. :	MFCD24623584
Formula :	C11H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCJGOGUUDJHLPZ-UHFFFAOYSA-M
M.W :	206.67	Pubchem ID :	22715289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.37
TPSA :	29.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.82
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	-1.44
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0256 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0304 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0913 mg/ml ; 0.000442 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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