1-(3-Methoxyphenyl)-N-methylmethanamine

Introduction

CAS No. :	41789-95-1	MDL No. :	MFCD04618244
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	C6H4(CH2NHCH3)(OCH3)	InChI Key :	FIFKRPFWLHBMHL-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	5152225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.51
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) :	-9.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	-3.35
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.13
Solubility :	2030.0 mg/ml ; 13.4 mol/l
Class :	Highly soluble
Log S (Ali) :	3.48
Solubility :	455000.0 mg/ml ; 3010.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0675 mg/ml ; 0.000447 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P280-P304+P341-P305+P351+P338-P330-P403-P501	UN#:	N/A
Hazard Statements:	H302-H318-H334	Packing Group:	N/A
GHS Pictogram:

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