(5-Bromopyridin-3-yl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

Introduction

CAS No. :	1314241-44-5	MDL No. :	MFCD26936345
Formula :	C15H20BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQERVFFAOOUFEQ-UHFFFAOYSA-N
M.W :	338.24	Pubchem ID :	46931242
Synonyms :		Chemical Name :	(5-Bromopyridin-3-yl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.98
TPSA :	36.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.181 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	1.13 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0626 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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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