Methyl 3,5-bis(trifluoromethyl)benzoate

Introduction

CAS No. :	26107-80-2	MDL No. :	MFCD00052317
Formula :	C10H6F6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTYNBDAJUXZFHP-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	141265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.73
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0495 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0455 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0154 mg/ml ; 0.0000566 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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