N-(3-(2,4-Dichlorophenoxy)propyl)-N-methylprop-2-yn-1-amine hydrochloride

Introduction

CAS No. :	17780-75-5	MDL No. :	MFCD00052012
Formula :	C13H16Cl3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.63	Pubchem ID :	-
Synonyms :	N-2,4-Dichlorophenoxypropyl-N-methylpropargylamine;Clorgyline (hydrochloride);Clorgyline hydrochloride	Chemical Name :	N-(3-(2,4-Dichlorophenoxy)propyl)-N-methylprop-2-yn-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.82
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00552 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00315 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00495 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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