N1,N4-Diphenylbenzene-1,4-diamine

Introduction

CAS No. :	74-31-7	MDL No. :	MFCD00003015
Formula :	C18H16N2	Boiling Point :	-
Linear Structure Formula :	C6H5NHC6H4NHC6H5	InChI Key :	UTGQNNCQYDRXCH-UHFFFAOYSA-N
M.W :	260.33	Pubchem ID :	6319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.53
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00242 mg/ml ; 0.00000931 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.00135 mg/ml ; 0.00000517 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.00000756 mg/ml ; 0.000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H317-H412	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine