1-(5-Bromo-6-methylpyridin-2-yl)piperazine hydrochloride

Introduction

CAS No. :	1187386-04-4	MDL No. :	MFCD12913993
Formula :	C10H15BrClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YDTHXIFPWDWGQJ-UHFFFAOYSA-N
M.W :	292.60	Pubchem ID :	46739819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.23
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0945 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.476 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0503 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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

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