3-Nitro-4-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	116965-16-3	MDL No. :	MFCD00274359
Formula :	C8H4F3NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIWGMOJIGTUDFT-UHFFFAOYSA-N
M.W :	235.12	Pubchem ID :	2779015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.23
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.43 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0681 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.12 mg/ml ; 0.00902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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