N1,N2-Dimesitylethane-1,2-diamine

Introduction

CAS No. :	134030-21-0	MDL No. :	MFCD16877211
Formula :	C20H28N2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3C6H2NH(CH2)2NH(CH3)3C6H2	InChI Key :	RQXQQXIIAQTDHU-UHFFFAOYSA-N
M.W :	296.45	Pubchem ID :	5461842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.18
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.77
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00122 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000268 mg/ml ; 0.000000904 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.14
Solubility :	0.00000214 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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