1-Benzylpyrrole-2,5-dione

Introduction

CAS No. :	1631-26-1	MDL No. :	MFCD00014540
Formula :	C11H9NO2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2NC4H2(O)2	InChI Key :	MKRBAPNEJMFMHU-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	74204
Synonyms :	N-Benzylmaleimide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.26
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.95 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	8.3 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.518 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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