1-Methyl-1,4-diazepan-2-one

Introduction

CAS No. :	60565-89-1	MDL No. :	MFCD08460178
Formula :	C6H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCVJSGPCVKPWLY-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	18985347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.57
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-1.32
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	65.1 mg/ml ; 0.508 mol/l
Class :	Very soluble
Log S (Ali) :	0.33
Solubility :	274.0 mg/ml ; 2.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	16.4 mg/ml ; 0.128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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