3-Aminopiperidine-2,6-dione hydrobromide

Introduction

CAS No. :	90802-45-2	MDL No. :	MFCD30573975
Formula :	C5H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWGRLXLAQOHQKX-UHFFFAOYSA-N
M.W :	209.04	Pubchem ID :	13401964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.9
TPSA :	72.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	32.5 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	62.0 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	71.0 mg/ml ; 0.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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