2,5-Dioxopyrrolidin-1-yl 4-iodobenzoate

Introduction

CAS No. :	39028-25-6	MDL No. :	MFCD24387072
Formula :	C11H8INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUJICALGSOMFAM-UHFFFAOYSA-N
M.W :	345.09	Pubchem ID :	170152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.96
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.335 mg/ml ; 0.000971 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	1.13 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.207 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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