Bis(4-bromophenyl)amine

Introduction

CAS No. :	16292-17-4	MDL No. :	MFCD00225488
Formula :	C12H9Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKVHTZNHLOGHGP-UHFFFAOYSA-N
M.W :	327.02	Pubchem ID :	629950
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.39
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00135 mg/ml ; 0.00000414 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00476 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000741 mg/ml ; 0.000000226 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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