(3-(Methoxymethyl)phenyl)methanamine

Introduction

CAS No. :	148278-90-4	MDL No. :	MFCD09734052
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SASCLRJDYCGASV-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	16787292
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 :	44.97
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.07 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	12.0 mg/ml ; 0.0793 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.167 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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