8,9-Difluoro-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid

Introduction

CAS No. :	80076-47-7	MDL No. :	MFCD07772027
Formula :	C14H11F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUROCEZEOCOWSX-UHFFFAOYSA-N
M.W :	279.24	Pubchem ID :	12770922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.81
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.316 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.768 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0558 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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

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