1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine

Introduction

CAS No. :	99011-02-6	MDL No. :	MFCD00866946
Formula :	C14H16N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOUYETYNHWVLEO-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	57469
Synonyms :	R 837;S-26308;Beselna.;Vyloma;Zyclara;Imiquimod Brand name: Aldara;TMX 101	Chemical Name :	1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.12
TPSA :	56.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0995 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0831 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0131 mg/ml ; 0.0000545 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P310+P330	UN#:	2811
Hazard Statements:	H300-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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