8-(6-(3-(Dimethylamino)propoxy)pyridin-3-yl)-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]

Introduction

CAS No. :	1821428-35-6	MDL No. :	MFCD30470661
Formula :	C26H31N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOTRIQLYUAFVSC-UHFFFAOYSA-N
M.W :	461.56	Pubchem ID :	118502708
Synonyms :		Chemical Name :	8-(6-(3-(Dimethylamino)propoxy)pyridin-3-yl)-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.07
TPSA :	74.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0162 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.0382 mg/ml ; 0.0000829 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000683 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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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