(R)-5-(Bromomethyl)pyrrolidin-2-one

Introduction

CAS No. :	98612-60-3	MDL No. :	MFCD06799465
Formula :	C5H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFOSFXPTXNRRMF-SCSAIBSYSA-N
M.W :	178.03	Pubchem ID :	12593790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.82
TPSA :	29.1 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	15.5 mg/ml ; 0.087 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	61.3 mg/ml ; 0.344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.98 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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