2-[2-Nitro-4-(trifluoromethyl)phenyl]acetic Acid

Introduction

CAS No. :	1735-91-7	MDL No. :	MFCD00091534
Formula :	C9H6F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUDZAZPWJFTDPV-UHFFFAOYSA-N
M.W :	249.14	Pubchem ID :	74433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.81
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.492 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0833 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.888 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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