[1-(3,4-Dimethoxyphenyl)propyl]amine hydrochloride

Introduction

CAS No. :	104174-57-4	MDL No. :	MFCD18483503
Formula :	C11H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEUUTSPOQSQOPW-UHFFFAOYSA-N
M.W :	231.72	Pubchem ID :	22669212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.68
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.59 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.579 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.169 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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