1459205-36-7 1-(4-(Aminomethyl)phenyl)pyridin-1-ium chloride

Introduction

CAS No. :	1459205-36-7	MDL No. :	MFCD27982943
Formula :	C12H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWJUNRJXBXYTMP-UHFFFAOYSA-M
M.W :	220.70	Pubchem ID :	54776303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.63
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.49
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.168 mg/ml ; 0.000763 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.6 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0378 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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