N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine hydrochloride

Introduction

CAS No. :	551952-55-7	MDL No. :	MFCD04125046
Formula :	C11H15Cl4NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIAAOZDVLVWSCN-UHFFFAOYSA-N
M.W :	319.05	Pubchem ID :	16413090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.96
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00442 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00189 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000291 mg/ml ; 0.000000912 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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