1-(1,4-Diazepan-1-yl)ethanone

Introduction

CAS No. :	61903-11-5	MDL No. :	MFCD00674492
Formula :	C7H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWJPZMYNUBAUGA-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	4186202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.38
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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.15

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 :	72.9 mg/ml ; 0.513 mol/l
Class :	Very soluble
Log S (Ali) :	0.37
Solubility :	335.0 mg/ml ; 2.35 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	15.3 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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