2-(3-Bromophenyl)pyrrolidine hydrochloride

Introduction

CAS No. :	1171898-22-8	MDL No. :	MFCD08456887
Formula :	C10H13BrClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	262.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.1
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0352 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.128 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0171 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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