N-(4-Bromophenyl)-4-biphenylamine

Introduction

CAS No. :	1160294-93-8	MDL No. :	MFCD20486764
Formula :	C18H14BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDSXVQDXXSPFHG-UHFFFAOYSA-N
M.W :	324.21	Pubchem ID :	57746339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.12
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	6.5
Log Po/w (WLOGP) :	5.86
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000125 mg/ml ; 0.000000386 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.55
Solubility :	0.0000916 mg/ml ; 0.000000283 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.31
Solubility :	0.00000158 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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