Methyl 2-cyano-3-(trifluoromethyl)benzoate

Introduction

CAS No. :	1211596-75-6	MDL No. :	MFCD11109765
Formula :	C10H6F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNDOWWMAPQBXCJ-UHFFFAOYSA-N
M.W :	229.16	Pubchem ID :	57362691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.44
TPSA :	50.09 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.331 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.194 mg/ml ; 0.000846 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0806 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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