Methyl 2-(4-methyl-3-(trifluoromethyl)phenyl)acetate

Introduction

CAS No. :	1261553-60-9	MDL No. :	MFCD18399641
Formula :	C11H11F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNYCASKFLHIXOY-UHFFFAOYSA-N
M.W :	232.20	Pubchem ID :	71744206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.27
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.161 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.155 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0161 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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