346603-68-7 Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate

Introduction

CAS No. :	346603-68-7	MDL No. :	MFCD20483807
Formula :	C10H8BrF3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DFYWLNAELNNBMC-UHFFFAOYSA-N
M.W :	297.07	Pubchem ID :	17837607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.56
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0561 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.107 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00733 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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