1-(Quinolin-6-yl)cyclopropanecarboxylic acid

Introduction

CAS No. :	936728-00-6	MDL No. :	MFCD18072665
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGIHHDCKQNSCIX-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	52988056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.67
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.77
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) :	-2.76
Solubility :	0.372 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.434 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0268 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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