2-Chloroquinoline-5-carboxylic acid

Introduction

CAS No. :	1092287-30-3	MDL No. :	MFCD11226761
Formula :	C10H6ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIDMGSRYEKDYOU-UHFFFAOYSA-N
M.W :	207.61	Pubchem ID :	33778592
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.109 mg/ml ; 0.000527 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0853 mg/ml ; 0.000411 mol/l
Class :	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 :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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