Methyl 3-(trifluoromethyl)benzoate

Introduction

CAS No. :	2557-13-3	MDL No. :	MFCD00043543
Formula :	C9H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQHNNQCWKYFNAC-UHFFFAOYSA-N
M.W :	204.15	Pubchem ID :	520213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.72
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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.103 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.062 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0879 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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