N,N-Bis(4-biphenylyl)-N-(4-bromophenyl)amine

Introduction

CAS No. :	499128-71-1	MDL No. :	MFCD20261458
Formula :	C30H22BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BTFIECQCKYNJTN-UHFFFAOYSA-N
M.W :	476.41	Pubchem ID :	11454354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.7
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	9.1
Log Po/w (WLOGP) :	9.25
Log Po/w (MLOGP) :	7.55
Log Po/w (SILICOS-IT) :	7.49
Consensus Log Po/w :	7.67

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.89
Solubility :	0.000000613 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.06
Solubility :	0.000000413 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.5
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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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