Methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

Introduction

CAS No. :	1188911-72-9	MDL No. :	MFCD18253569
Formula :	C6H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVXAFVCHEIPHDR-UHFFFAOYSA-N
M.W :	170.13	Pubchem ID :	53485768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.17
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.65 mg/ml ; 0.00969 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.909 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.72 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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