3-(2-Oxoazepan-1-yl)propanenitrile

Introduction

CAS No. :	7336-15-4	MDL No. :	MFCD00270814
Formula :	C9H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BATPRUOCWWXKAF-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	10844793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.02
TPSA :	44.1 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	31.7 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	59.5 mg/ml ; 0.358 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.64 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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