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

Introduction

CAS No. :	90673-37-3	MDL No. :	MFCD19216491
Formula :	C6H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJPCEVKBOAXMAH-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	45117250
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 :	2.0
Molar Refractivity :	42.48
TPSA :	41.13 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-1.28
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	88.2 mg/ml ; 0.688 mol/l
Class :	Very soluble
Log S (Ali) :	0.36
Solubility :	296.0 mg/ml ; 2.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.37 mg/ml ; 0.0419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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