4-Methyl-1,4-diazepan-5-one

Introduction

CAS No. :	172314-56-6	MDL No. :	MFCD09054767
Formula :	C6H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFXBHHCUPRNJEL-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	18506889
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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-1.32
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	127.0 mg/ml ; 0.989 mol/l
Class :	Very soluble
Log S (Ali) :	0.81
Solubility :	823.0 mg/ml ; 6.42 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 :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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