2-(Morpholinomethyl)-5-((5-((7-(trifluoromethyl)quinolin-4-yl)thio)pentyl)oxy)-4H-pyran-4-one dihydr

Introduction

CAS No. :	754240-09-0	MDL No. :	MFCD11114384
Formula :	C25H29Cl2F3N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSECOAJFCKFQJG-UHFFFAOYSA-N
M.W :	581.48	Pubchem ID :	9938202
Synonyms :	EHT 1864 2HCl	Chemical Name :	2-(Morpholinomethyl)-5-((5-((7-(trifluoromethyl)quinolin-4-yl)thio)pentyl)oxy)-4H-pyran-4-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	146.15
TPSA :	90.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	7.6
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	4.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.7
Solubility :	0.000116 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000196 mg/ml ; 0.0000000337 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.000000699 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

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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