1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	112811-72-0	MDL No. :	MFCD05864420
Formula :	C14H11F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQJZXSSAMGZVTM-UHFFFAOYSA-N
M.W :	295.24	Pubchem ID :	7019465
Synonyms :		Chemical Name :	1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.34
TPSA :	68.53 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0867 mg/ml ; 0.000294 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0465 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.109 mg/ml ; 0.000368 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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