4-Amino-2-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	393-06-6	MDL No. :	MFCD03407959
Formula :	C8H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMVHEVZYTGHASE-UHFFFAOYSA-N
M.W :	205.13	Pubchem ID :	3836325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.81
TPSA :	63.32 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.932 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.511 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.02 mg/ml ; 0.00497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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