3,5-Dibromo-4-fluoroaniline

Introduction

CAS No. :	1003709-35-0	MDL No. :	MFCD09835195
Formula :	C6H4Br2FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJKSFHMDFWEBEI-UHFFFAOYSA-N
M.W :	268.91	Pubchem ID :	45073620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.2
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.92
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) :	-3.66
Solubility :	0.0582 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.323 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0255 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

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

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