2-(Quinolin-6-yl)acetic acid

Introduction

CAS No. :	5622-34-4	MDL No. :	MFCD07776794
Formula :	C11H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFVILHFXMRQYSG-UHFFFAOYSA-N
M.W :	187.19	Pubchem ID :	11788709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.29
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.665 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.859 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.062 mg/ml ; 0.000331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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