2-(2-Aminoethyl)isoindoline-1,3-dione hydrochloride

Introduction

CAS No. :	30250-67-0	MDL No. :	MFCD08272836
Formula :	C10H11ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UIRMSBGEEQIABR-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	22063849
Synonyms :		Chemical Name :	2-(2-Aminoethyl)isoindoline-1,3-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.2
TPSA :	63.4 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.25 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.18 mg/ml ; 0.00521 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.692 mg/ml ; 0.00305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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