N-Hexadecylacetamide

Introduction

CAS No. :	14303-96-9	MDL No. :	N/A
Formula :	C18H37NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZGQRPGQTOSEMN-UHFFFAOYSA-N
M.W :	283.49	Pubchem ID :	3322721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	16
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.64
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.53
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.96
Consensus Log Po/w :	4.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.622 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0636 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000536 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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