N-(3-Methoxybenzyl)ethanamine

Introduction

CAS No. :	140715-61-3	MDL No. :	MFCD07405846
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJJCCNDLJXEMPR-UHFFFAOYSA-N
M.W :	165.23	Pubchem ID :	4717494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.32
TPSA :	21.26 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) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	-2.99
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1350.0 mg/ml ; 8.19 mol/l
Class :	Highly soluble
Log S (Ali) :	3.11
Solubility :	210000.0 mg/ml ; 1270.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0284 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

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

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