(R)-2-(Piperidin-3-yl)isoindoline-1,3-dione hydrochloride

Introduction

CAS No. :	1381795-31-8	MDL No. :	MFCD09752972
Formula :	C13H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQSFMNHZZTVEQZ-SBSPUUFOSA-N
M.W :	266.72	Pubchem ID :	60196934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.52
TPSA :	49.41 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.397 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.867 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.14 mg/ml ; 0.000526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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