1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

Introduction

CAS No. :	68077-26-9	MDL No. :	MFCD00792459
Formula :	C12H9ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNNSMMJBBOPPOT-UHFFFAOYSA-N
M.W :	269.66	Pubchem ID :	483169
Synonyms :		Chemical Name :	1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.2
TPSA :	59.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.132 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.136 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0386 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

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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