3-(Naphthalen-1-yl)thiomorpholine

Introduction

CAS No. :	914349-66-9	MDL No. :	MFCD06797798
Formula :	C14H15NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JROQJAPTCKSEBT-UHFFFAOYSA-N
M.W :	229.34	Pubchem ID :	45036868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.53
TPSA :	37.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0649 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0817 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00174 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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