N-(3-(Dimethylamino)propyl)tetradecanamide

Introduction

CAS No. :	45267-19-4	MDL No. :	MFCD02029644
Formula :	C19H40N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFYDWYVPVAMGRO-UHFFFAOYSA-N
M.W :	312.53	Pubchem ID :	170759
Synonyms :		Chemical Name :	N-(3-(Dimethylamino)propyl)tetradecanamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.34
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.62
Log Po/w (XLOGP3) :	6.18
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	4.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00883 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.64
Solubility :	0.0000711 mg/ml ; 0.000000227 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000115 mg/ml ; 0.000000369 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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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