(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine oxalate

Introduction

CAS No. :	132335-47-8	MDL No. :	MFCD08458302
Formula :	C21H23NO5S	Boiling Point :	-
Linear Structure Formula :	C19H21NOS·C2H2O4	InChI Key :	GYUDMXKAVMKVPS-FERBBOLQSA-N
M.W :	401.48	Pubchem ID :	11847533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.2
TPSA :	115.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0837 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0198 mg/ml ; 0.0000493 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.000113 mg/ml ; 0.000000281 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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