N4,N4,N4'-Triphenyl-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	167218-30-6	MDL No. :	MFCD17926476
Formula :	C30H24N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHPBZHOZZVRDHL-UHFFFAOYSA-N
M.W :	412.53	Pubchem ID :	22013295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	136.1
TPSA :	15.27 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) :	-2.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.52
Log Po/w (XLOGP3) :	8.33
Log Po/w (WLOGP) :	8.57
Log Po/w (MLOGP) :	6.61
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	6.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.94
Solubility :	0.0000047 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.52
Solubility :	0.00000126 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.76
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

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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