1-(3-Aminopropyl)azepan-2-one

Introduction

CAS No. :	24566-95-8	MDL No. :	MFCD00036060
Formula :	C9H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZYZHQOYVLYGRW-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	90542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.98
TPSA :	46.33 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	52.8 mg/ml ; 0.31 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	104.0 mg/ml ; 0.613 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.07 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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