N,N,N,N-Tetramethyl-1,4-phenylenediamine

Introduction

CAS No. :	100-22-1	MDL No. :	MFCD00008309
Formula :	C10H16N2	Boiling Point :	-
Linear Structure Formula :	((CH3)2N)2C6H4	InChI Key :	CJAOGUFAAWZWNI-UHFFFAOYSA-N
M.W :	164.25	Pubchem ID :	7490
Synonyms :		Chemical Name :	N,N,N,N-Tetramethyl-1,4-phenylenediamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.86
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.303 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.676 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.403 mg/ml ; 0.00245 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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