1-Dodecylazepan-2-one

Introduction

CAS No. :	59227-89-3	MDL No. :	MFCD00190580
Formula :	C18H35NO	Boiling Point :	-
Linear Structure Formula :	CH2(CH2)4CONC12H25	InChI Key :	AXTGDCSMTYGJND-UHFFFAOYSA-N
M.W :	281.48	Pubchem ID :	42981
Synonyms :		Chemical Name :	1-Dodecylazepan-2-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.54
TPSA :	20.31 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 :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.39
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0314 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-5.07
Solubility :	0.00238 mg/ml ; 0.00000846 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000693 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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