2,6-Dibromo-4-(trifluoromethyl)aniline

Introduction

CAS No. :	72678-19-4	MDL No. :	MFCD00068181
Formula :	C7H4Br2F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRSMEHXBOXHXDX-UHFFFAOYSA-N
M.W :	318.92	Pubchem ID :	144565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.25
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0158 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.74
Solubility :	0.058 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00785 mg/ml ; 0.0000246 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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