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

Introduction

CAS No. :	60444-78-2	MDL No. :	MFCD00133733
Formula :	C12H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHYRHFNOWKMCHQ-UHFFFAOYSA-N
M.W :	247.20	Pubchem ID :	4126130
Synonyms :	Succinimidyl 4-formylbenzoate;SFB;Succinimidyl p-formylbenzoate	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-formylbenzoate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.63
TPSA :	80.75 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.56 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	6.07 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.35 mg/ml ; 0.00545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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