1231930-25-8|1-((6-Bromopyridin-3-yl)methyl)-4-ethylpiperazine

Introduction

CAS No. :	1231930-25-8	MDL No. :	MFCD25977325
Formula :	C12H18BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMNPLEDMMNWHTL-UHFFFAOYSA-N
M.W :	284.20	Pubchem ID :	86642886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.25
TPSA :	19.37 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.381 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	3.42 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0401 mg/ml ; 0.000141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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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