1-Methylazepan-2-one

Introduction

CAS No. :	2556-73-2	MDL No. :	MFCD00003263
Formula :	C7H13NO	Boiling Point :	No data available
Linear Structure Formula :	NOC5H9CH2CH2	InChI Key :	ZWXPDGCFMMFNRW-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	17369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.66
TPSA :	20.31 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	23.4 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	89.2 mg/ml ; 0.701 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	9.67 mg/ml ; 0.076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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