1,4-Diazepan-5-one hydrochloride

Introduction

CAS No. :	208245-76-5	MDL No. :	MFCD09864983
Formula :	C5H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOSZTROLFNNEIW-UHFFFAOYSA-N
M.W :	150.61	Pubchem ID :	23090369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.63
TPSA :	41.13 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-0.86
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	44.0 mg/ml ; 0.292 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	144.0 mg/ml ; 0.954 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.44 mg/ml ; 0.0627 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:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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