(S)-2-(Bromomethyl)-1-methylpyrrolidine

Introduction

CAS No. :	60365-88-0	MDL No. :	MFCD21097910
Formula :	C6H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RALAMZZQDJIIJX-LURJTMIESA-N
M.W :	178.07	Pubchem ID :	18729312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.52
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.38 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	9.81 mg/ml ; 0.0551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.26 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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