5-Bromo-3-(piperidin-1-yl)pyridin-2-amine

Introduction

CAS No. :	1335058-51-9	MDL No. :	MFCD30528819
Formula :	C10H14BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCKOGRQJSVDDAK-UHFFFAOYSA-N
M.W :	256.14	Pubchem ID :	122173323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.79
TPSA :	42.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.234 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.538 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.145 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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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