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

Introduction

CAS No. :	835616-60-9	MDL No. :	MFCD11840666
Formula :	C13H9FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRAUTELYXAAAPW-UHFFFAOYSA-N
M.W :	276.22	Pubchem ID :	11859051
Synonyms :	Cereblon ligand 4;E3 ligase Ligand 4;4-Fluoro-thalidomide;TC-E3 5032	Chemical Name :	2-(2,6-Dioxopiperidin-3-yl)-4-fluoroisoindoline-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 :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.91
TPSA :	83.55 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.44
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) :	-1.98
Solubility :	2.9 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	4.89 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.13 mg/ml ; 0.000471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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