2-(2,6-Dioxopiperidin-3-yl)-4-nitroisoindoline-1,3-dione

Introduction

CAS No. :	19171-18-7	MDL No. :	MFCD01748356
Formula :	C13H9N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVRCAGKHAZRSQX-UHFFFAOYSA-N
M.W :	303.23	Pubchem ID :	134775
Synonyms :		Chemical Name :	2-(2,6-Dioxopiperidin-3-yl)-4-nitroisoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.77
TPSA :	129.37 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-1.15
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) :	-1.89
Solubility :	3.9 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	1.12 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.16 mg/ml ; 0.00382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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