3,5-Dibromoaniline

Introduction

CAS No. :	626-40-4	MDL No. :	MFCD00047841
Formula :	C6H5Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVNUUWJGSOHMRR-UHFFFAOYSA-N
M.W :	250.92	Pubchem ID :	221512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.25
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0341 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.111 mg/ml ; 0.000441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0448 mg/ml ; 0.000179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

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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