4-Amino-3-(trifluoromethoxy)benzoic acid

Introduction

CAS No. :	175278-22-5	MDL No. :	MFCD00205143
Formula :	C8H6F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXJFWBNYFTWBOR-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	2735951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.49
TPSA :	72.55 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.605 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.16 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.98 mg/ml ; 0.00897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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