1-(3-Ethoxy-4-methoxyphenyl)-N-methylmethanamine

Introduction

CAS No. :	893581-70-9	MDL No. :	MFCD07405838
Formula :	C11H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVYAPZZAANWWGB-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	4717488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.81
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.95 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.25 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0243 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P321-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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