197520-71-1|2,3,4-Trifluoro-5-nitrobenzoic acid

Introduction

CAS No. :	197520-71-1	MDL No. :	MFCD09753762
Formula :	C7H2F3NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BCMIOBTWFPSPJJ-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	15871241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.1
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.943 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.256 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.23 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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