2-Heptyl 2-(5-Chloro-8-quinolinyloxy)acetate

Introduction

CAS No. :	99607-70-2	MDL No. :	MFCD01632329
Formula :	C18H22ClNO3	Boiling Point :	-
Linear Structure Formula :	ClC9H5NOCH2CO2CHCH3(CH2)4CH3	InChI Key :	-
M.W :	335.83	Pubchem ID :	-
Synonyms :		Chemical Name :	2-Heptyl 2-(5-Chloro-8-quinolinyloxy)acetate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.99
TPSA :	48.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.0051 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000548 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.0000919 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

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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