4-Methoxy-N-methylaniline

Introduction

CAS No. :	5961-59-1	MDL No. :	MFCD00008399
Formula :	C8H11NO	Boiling Point :	-
Linear Structure Formula :	(CH3)NH(C6H4)(OCH3)	InChI Key :	JFXDIXYFXDOZIT-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	22250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.24
TPSA :	21.26 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.26 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	7.13 mg/ml ; 0.052 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.16 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H317-H320	Packing Group:	N/A
GHS Pictogram:

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