N-Hexadecylbenzamide

Introduction

CAS No. :	82684-41-1	MDL No. :	MFCD03193479
Formula :	C23H39NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYMHECFNEKMWIA-UHFFFAOYSA-N
M.W :	345.56	Pubchem ID :	3322719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	17
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.54
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.03
Log Po/w (XLOGP3) :	8.81
Log Po/w (WLOGP) :	6.9
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	7.31
Consensus Log Po/w :	6.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.0000892 mg/ml ; 0.000000258 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.3
Solubility :	0.000000171 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.82
Solubility :	0.000000523 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

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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