8-Chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	101987-89-7	MDL No. :	MFCD08706388
Formula :	C13H8ClF2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHFGWIOLVRSZNQ-UHFFFAOYSA-N
M.W :	299.66	Pubchem ID :	9835941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.86
TPSA :	59.3 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0262 mg/ml ; 0.0000873 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0152 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.036 mg/ml ; 0.00012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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