N-Methyl-3,4-dimethoxybenzylamine

Introduction

CAS No. :	63-64-9	MDL No. :	MFCD00837593
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQODFBIAQVJQHF-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	592161
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 :	52.0
TPSA :	30.49 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.86
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) :	-1.58
Solubility :	4.73 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	14.9 mg/ml ; 0.0824 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0578 mg/ml ; 0.000319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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