Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	79660-46-1	MDL No. :	MFCD00276021
Formula :	C12H8F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONQDAESGZUODFI-UHFFFAOYSA-N
M.W :	271.19	Pubchem ID :	2733972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.53
TPSA :	59.16 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.19 mg/ml ; 0.000699 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.183 mg/ml ; 0.000676 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00321 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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