N-Methyl-4-(dimethylamino)benzylamine Hydrochloride

Introduction

CAS No. :	1158441-78-1	MDL No. :	MFCD07106762
Formula :	C10H17ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVVDGGSEVSEMCE-UHFFFAOYSA-N
M.W :	200.71	Pubchem ID :	17290664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.19
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.265 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.515 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0913 mg/ml ; 0.000455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

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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