2-Bromo-5-methoxy-4-(trifluoromethyl)aniline

Introduction

CAS No. :	694514-19-7	MDL No. :	MFCD20484368
Formula :	C8H7BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUFDHHXRRSOFSF-UHFFFAOYSA-N
M.W :	270.05	Pubchem ID :	68604174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.04
TPSA :	35.25 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.83
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) :	-3.46
Solubility :	0.0943 mg/ml ; 0.000349 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.176 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0336 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

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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