6,7-Difluoro-1-(cis-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	127199-00-2	MDL No. :	MFCD30730062
Formula :	C13H8F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVOYMYXRLULSCE-GXSJLCMTSA-N
M.W :	283.20	Pubchem ID :	13852420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.9
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.268 mg/ml ; 0.000945 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.495 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.124 mg/ml ; 0.000438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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

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