2-Chloroquinoline-6-carboxylic acid

Introduction

CAS No. :	849996-80-1	MDL No. :	MFCD09730432
Formula :	C10H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHQOQVWVODTTSD-UHFFFAOYSA-N
M.W :	207.61	Pubchem ID :	16783717
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.207 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.244 mg/ml ; 0.00118 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 :	1.33

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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