Ethyl 2-amino-3,4,5-trifluorobenzoate

Introduction

CAS No. :	1184500-46-6	MDL No. :	MFCD12159863
Formula :	C9H8F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUNFRAMMMNMUPT-UHFFFAOYSA-N
M.W :	219.16	Pubchem ID :	60836291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.81
TPSA :	52.32 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.388 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.197 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0946 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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