1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Introduction

CAS No. :	222159-87-7	MDL No. :	MFCD01073616
Formula :	C11H15F3N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJWKDXOJBJSKTA-UHFFFAOYSA-N
M.W :	296.24	Pubchem ID :	23289134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.55
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.4
TPSA :	100.7 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	40.4 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	30.9 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	14.8 mg/ml ; 0.0501 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:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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