Azepan-2-one

Introduction

CAS No. :	105-60-2	MDL No. :	MFCD00006936
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	HNCH2CH2CH2CH2CH2CO	InChI Key :	JBKVHLHDHHXQEQ-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	7768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.76
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	37.6 mg/ml ; 0.332 mol/l
Class :	Very soluble
Log S (Ali) :	-0.06
Solubility :	98.9 mg/ml ; 0.874 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	4.21 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H332-H313-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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