Methyl 2-methyl-3-(trifluoromethyl)benzoate

Introduction

CAS No. :	346603-63-2	MDL No. :	MFCD14698066
Formula :	C10H9F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFJGSNVBDYRBAD-UHFFFAOYSA-N
M.W :	218.17	Pubchem ID :	17837619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.69
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.14 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.126 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0384 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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