4-(Methoxymethyl)aniline

Introduction

CAS No. :	80936-82-9	MDL No. :	MFCD06804487
Formula :	C8H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URSADVDNUKPSIK-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	15212002
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 :	41.7
TPSA :	35.25 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.09 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	9.65 mg/ml ; 0.0703 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.396 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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