4-(2-Aminoethoxy)-N2,N6-bis(4-(2-aminoethoxy)quinolin-2-yl)pyridine-2,6-dicarboxamide 2,2,2-trifluor

Introduction

CAS No. :	1472611-44-1	MDL No. :	MFCD26142941
Formula :	C33H33F3N8O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLFYRKZWSPFGQZ-UHFFFAOYSA-N
M.W :	710.66	Pubchem ID :	117064504
Synonyms :	RR82 TFA;Pyridostatin Trifluoroacetate;Pyridostatin (trifluoroacetate salt);RR82 Trifluoroacetate Salt;Pyridostatin Trifluoroacetate Salt	Chemical Name :	4-(2-Aminoethoxy)-N2,N6-bis(4-(2-aminoethoxy)quinolin-2-yl)pyridine-2,6-dicarboxamide 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.21
Num. rotatable bonds :	16
Num. H-bond acceptors :	16.0
Num. H-bond donors :	6.0
Molar Refractivity :	178.98
TPSA :	239.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-10.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.164 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-4.7
Solubility :	0.0141 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.94
Solubility :	0.0000000812 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

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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