2-(3-Bromophenyl)pyrrolidine

Introduction

CAS No. :	383127-79-5	MDL No. :	MFCD02663522
Formula :	C10H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FIRVFEHVSIYTIO-UHFFFAOYSA-N
M.W :	226.11	Pubchem ID :	4202301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	58.13
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.152 mg/ml ; 0.000674 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.747 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0147 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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