N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)q

Introduction

CAS No. :	231277-92-2	MDL No. :
Formula :	C29H26ClFN4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	581.06	Pubchem ID :	-
Synonyms :	GW572016;GW2016;GSK572016	Chemical Name :	N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.17
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	153.88
TPSA :	114.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	5.84
Consensus Log Po/w :	5.19

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.00021 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.27
Solubility :	0.000031 mg/ml ; 0.0000000533 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.49
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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