3-Hydroxy-2-methylquinoline-4-carboxylic acid

Introduction

CAS No. :	117-57-7	MDL No. :	MFCD00044850
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVGATDHHYVSTQG-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	67024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.69
TPSA :	70.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.212 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.076 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.261 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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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