2,4,6-Trimethyl-1,3-phenylenediamine

Introduction

CAS No. :	3102-70-3	MDL No. :	MFCD00010149
Formula :	C9H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVDSMYGTJDFNHN-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	76547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.15
TPSA :	52.04 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 :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.917 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.661 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.226 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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