Ethyl 2-methylquinoline-6-carboxylate

Introduction

CAS No. :	855763-77-8	MDL No. :	MFCD09879697
Formula :	C13H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLKKUWXLOSMSMH-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	29949719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.8
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0952 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0637 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00571 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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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