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

Introduction

CAS No. :	531-91-9	MDL No. :	MFCD00003016
Formula :	C24H20N2	Boiling Point :	-
Linear Structure Formula :	C6H5NHC6H4C6H4NHC6H5	InChI Key :	FDRNXKXKFNHNCA-UHFFFAOYSA-N
M.W :	336.43	Pubchem ID :	68280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.97
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	6.63
Log Po/w (WLOGP) :	6.84
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	5.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000118 mg/ml ; 0.00000035 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000389 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.02
Solubility :	0.0000000321 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P202-P201-P271-P264-P280-P308+P313-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P405	UN#:	N/A
Hazard Statements:	H302+H312+H332-H351	Packing Group:	N/A
GHS Pictogram:

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