2-Chloroquinoline-4-carboxylic acid

Introduction

CAS No. :	5467-57-2	MDL No. :	MFCD00023940
Formula :	C10H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICNCOMYUODLTAI-UHFFFAOYSA-N
M.W :	207.61	Pubchem ID :	230582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	53.71
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0458 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0203 mg/ml ; 0.000098 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0418 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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