(4-Ethoxy-3-methoxyphenyl)methanamine

Introduction

CAS No. :	93489-14-6	MDL No. :	MFCD07754789
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMUGJOISPLJRRD-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	7139460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.91
TPSA :	44.48 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	5.8 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	10.6 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.143 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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