Methyl 2-[4-(trifluoromethyl)phenyl]acetate

Introduction

CAS No. :	135325-18-7	MDL No. :	MFCD08669944
Formula :	C10H9F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONNMKZXKTBYWFA-UHFFFAOYSA-N
M.W :	218.17	Pubchem ID :	12717573
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.31
TPSA :	26.3 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.231 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.224 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0369 mg/ml ; 0.000169 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:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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