Quinoline-4-carboxylic acid

Introduction

CAS No. :	486-74-8	MDL No. :	MFCD00006782
Formula :	C10H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQMSRUREDGBWKT-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	10243
Synonyms :	Cinchoninic acid (6CI,7CI,8CI);4-Carboxyquinoline	Chemical Name :	Quinoline-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.7
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.4 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	14.3 mg/ml ; 0.0827 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.147 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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