Ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate

Introduction

CAS No. :	318685-01-7	MDL No. :	MFCD06014061
Formula :	C12H8ClF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQGTXOOKGUUMFE-UHFFFAOYSA-N
M.W :	271.65	Pubchem ID :	1511944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.76
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0452 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0499 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00119 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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