(S)-8-(5-(2-Hydroxypropan-2-yl)pyridin-3-yl)-1-(2-methoxypropyl)-3-methyl-1,3-dihydro-2H-imidazo[4,5

Introduction

CAS No. :	1386874-06-1	MDL No. :	MFCD28411368
Formula :	C23H26N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACCFLVVUVBJNGT-AWEZNQCLSA-N
M.W :	406.48	Pubchem ID :	57519748
Synonyms :	LY3023414;GTPL8918	Chemical Name :	(S)-8-(5-(2-Hydroxypropan-2-yl)pyridin-3-yl)-1-(2-methoxypropyl)-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.38
TPSA :	82.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.103 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.336 mg/ml ; 0.000827 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000298 mg/ml ; 0.000000733 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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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