6,7-Dimethoxy-4-(trifluoromethyl)quinolin-2(1H)-one

Introduction

CAS No. :	249736-95-6	MDL No. :	MFCD06654703
Formula :	C12H10F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDHBZTIGKGJGPF-UHFFFAOYSA-N
M.W :	273.21	Pubchem ID :	2794425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.55
TPSA :	51.32 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.43 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.08 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00487 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

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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