Methyl 3-bromo-4-(trifluoromethyl)benzoate

Introduction

CAS No. :	455941-82-9	MDL No. :	MFCD14697998
Formula :	C9H6BrF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRBIMWDSILHGKR-UHFFFAOYSA-N
M.W :	283.04	Pubchem ID :	10924040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	50.42
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0445 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0745 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0175 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.77

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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