(3-Bromophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

Introduction

CAS No. :	1184136-10-4	MDL No. :	MFCD23098916
Formula :	C16H21BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWGLFIKZKQOYHZ-UHFFFAOYSA-N
M.W :	337.25	Pubchem ID :	61041645
Synonyms :		Chemical Name :	(3-Bromophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.19
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0388 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.163 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0264 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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