Ethyl 6-(trifluoromethyl)nicotinate

Introduction

CAS No. :	597532-36-0	MDL No. :	MFCD04972865
Formula :	C9H8F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRFRJTLIEGYCOA-UHFFFAOYSA-N
M.W :	219.16	Pubchem ID :	11390362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.33
TPSA :	39.19 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.718 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.797 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0872 mg/ml ; 0.000398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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