N-Benzyl-N,N-dipropylpropan-1-aminium chloride

Introduction

CAS No. :	5197-87-5	MDL No. :	MFCD00051869
Formula :	C16H28ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTRIOKYQEVFKGU-UHFFFAOYSA-M
M.W :	269.85	Pubchem ID :	6097067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.9
TPSA :	0.0 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) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.24
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00768 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00264 mg/ml ; 0.00000978 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.0000949 mg/ml ; 0.000000352 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

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

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