Methyl 4-fluoro-3-(trifluoromethyl)benzoate

Introduction

CAS No. :	176694-36-3	MDL No. :	MFCD06203709
Formula :	C9H6F4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRYBOHVMFKZODT-UHFFFAOYSA-N
M.W :	222.14	Pubchem ID :	15285559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.68
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.196 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.239 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0501 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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