4-((2-(2-(2-(2-(4-Aminophenoxy)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindol

Introduction

CAS No. :	1818885-63-0	MDL No. :	MFCD30490723
Formula :	C27H32N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTFDOBJYFQFDIO-UHFFFAOYSA-N
M.W :	540.57	Pubchem ID :	118435234
Synonyms :		Chemical Name :	4-((2-(2-(2-(2-(4-Aminophenoxy)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	15
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	147.58
TPSA :	158.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.353 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0405 mg/ml ; 0.0000749 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000316 mg/ml ; 0.0000000585 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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