6-Bromo-2,3,4-trifluoroaniline

Introduction

CAS No. :	122375-82-0	MDL No. :	MFCD00013388
Formula :	C6H3BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKJNEERVRJOBPD-UHFFFAOYSA-N
M.W :	225.99	Pubchem ID :	688120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.42
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.202 mg/ml ; 0.000892 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.876 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0415 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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