Ethyl 2-hydroxy-5-(trifluoromethyl)benzoate

Introduction

CAS No. :	1261620-38-5	MDL No. :	MFCD18396569
Formula :	C10H9F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUFAQSXOEJFNGD-UHFFFAOYSA-N
M.W :	234.17	Pubchem ID :	60149267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.55
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0448 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (Ali) :	-4.5
Solubility :	0.00736 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.149 mg/ml ; 0.000635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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