1-(4-(Trifluoromethyl)phenyl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	54647-09-5	MDL No. :	MFCD00525927
Formula :	C11H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFSCHBMMSVGJAY-UHFFFAOYSA-N
M.W :	241.17	Pubchem ID :	2731546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.01
TPSA :	37.38 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.475 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.0 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.217 mg/ml ; 0.000902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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