Azepan-3-one hydrochloride

Introduction

CAS No. :	65326-54-7	MDL No. :	MFCD17926170
Formula :	C6H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZBQGYSXJGCMNV-UHFFFAOYSA-N
M.W :	149.62	Pubchem ID :	56973376
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 :	42.72
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	7.34 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	13.2 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.57 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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