(R)-1-(3,4-Dimethoxyphenyl)ethanamine

Introduction

CAS No. :	100570-24-9	MDL No. :	MFCD06761897
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEPFPKVWOOSTBV-SSDOTTSWSA-N
M.W :	181.23	Pubchem ID :	793783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.91
TPSA :	44.48 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.42 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.7 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.338 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P302+P352-P305+P351+P338-P310-P330-P362+P364-P403-P501	UN#:
Hazard Statements:	H302-H315-H318	Packing Group:
GHS Pictogram:

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