2-(3-(Trifluoromethyl)benzamido)acetic acid

Introduction

CAS No. :	17794-48-8	MDL No. :	MFCD00029782
Formula :	C10H8F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDGGJQMSELMHLK-UHFFFAOYSA-N
M.W :	247.17	Pubchem ID :	2777432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.02
TPSA :	66.4 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.576 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.181 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.211 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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