4-Amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Introduction

CAS No. :	19171-19-8	MDL No. :	MFCD12756407
Formula :	C13H11N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVSMNLNDYGZFPF-UHFFFAOYSA-N
M.W :	273.24	Pubchem ID :	134780
Synonyms :	CC-4047;3-amino Thalidomide;Pomalidomide. Brand name: Pomalyst.	Chemical Name :	4-Amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.36
TPSA :	109.57 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	4.17 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.38 mg/ml ; 0.00872 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.558 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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