1-(2-Bromoethyl)pyrrolidin-2-one

Introduction

CAS No. :	117018-99-2	MDL No. :	MFCD09804536
Formula :	C6H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVAQGSLQZNUFHQ-UHFFFAOYSA-N
M.W :	192.05	Pubchem ID :	14114199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.72
TPSA :	20.31 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.6 mg/ml ; 0.076 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	87.6 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.54 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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