7-Fluoro-1-isopropyl-3-methyl-8-(6-(3-(piperidin-1-yl)propoxy)pyridin-3-yl)-1,3-dihydro-2H-imidazo[4

Introduction

CAS No. :	2089288-03-7	MDL No. :	MFCD31619275
Formula :	C27H32FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQSZIPCGAGVRRP-UHFFFAOYSA-N
M.W :	477.57	Pubchem ID :	126689157
Synonyms :		Chemical Name :	7-Fluoro-1-isopropyl-3-methyl-8-(6-(3-(piperidin-1-yl)propoxy)pyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	141.66
TPSA :	65.18 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00196 mg/ml ; 0.00000411 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00252 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.0000112 mg/ml ; 0.0000000234 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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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