2-Bromo-N-hexadecylacetamide

Introduction

CAS No. :	1138445-61-0	MDL No. :	MFCD12026521
Formula :	C18H36BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEFRJSBFZDHSLJ-UHFFFAOYSA-N
M.W :	362.39	Pubchem ID :	46736577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	17
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.51
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.66
Log Po/w (XLOGP3) :	8.08
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	4.61
Log Po/w (SILICOS-IT) :	6.55
Consensus Log Po/w :	5.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000319 mg/ml ; 0.000000881 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.55
Solubility :	0.00000103 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000103 mg/ml ; 0.0000000283 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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