1-(4-Amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol bis(2,2,2-trif

Introduction

CAS No. :	1159840-61-5	MDL No. :	MFCD31619251
Formula :	C21H25F6N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFQPQSJDMJVOBN-UHFFFAOYSA-N
M.W :	541.44	Pubchem ID :	44592365
Synonyms :	GArdiquimod trifluoroacetate	Chemical Name :	1-(4-Amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol bis(2,2,2-trifluoroacetate)

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	14.0
Num. H-bond donors :	5.0
Molar Refractivity :	121.08
TPSA :	163.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	5.69
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.254 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.157 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.0066 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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