2051-79-8 2-Amino-5-(diethylamino)toluene hydrochloride

Introduction

CAS No. :	2051-79-8	MDL No. :	MFCD00035466
Formula :	C11H19ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPLZNPZPPXERDA-UHFFFAOYSA-N
M.W :	214.74	Pubchem ID :	108623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.6
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.159 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.137 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0973 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H319-H410	Packing Group:	Ⅲ
GHS Pictogram:

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