1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol

Introduction

CAS No. :	144875-48-9	MDL No. :	MFCD00937759
Formula :	C17H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXNMTOQRYBFHNZ-UHFFFAOYSA-N
M.W :	314.38	Pubchem ID :	159603
Synonyms :	R848;S28463;VML-600	Chemical Name :	1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.99
TPSA :	86.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.651 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.643 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00786 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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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