3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	54827-17-7	MDL No. :	MFCD00007748
Formula :	C16H20N2	Boiling Point :	-
Linear Structure Formula :	(H2N(CH3)2C6H2)2	InChI Key :	UAIUNKRWKOVEES-UHFFFAOYSA-N
M.W :	240.34	Pubchem ID :	41206
Synonyms :	BM blue;Sure Blue TMB;3,3′,5,5′-Tetramethylbenzidine	Chemical Name :	3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.55
TPSA :	52.04 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 :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0214 mg/ml ; 0.000089 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00911 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000425 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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