1-(6-Aminohexyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Introduction

CAS No. :	731862-92-3	MDL No. :	MFCD11519191
Formula :	C12H17F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBQIUIPYPXTLRY-UHFFFAOYSA-N
M.W :	310.27	Pubchem ID :	57383514
Synonyms :		Chemical Name :	1-(6-Aminohexyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.21
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) :	-8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	23.9 mg/ml ; 0.0771 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	13.7 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	6.06 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

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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