(S)-6-((2-(Thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol

Introduction

CAS No. :	153409-14-4	MDL No. :	N/A
Formula :	C16H19NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDMWWGLKUMLLTG-ZDUSSCGKSA-N
M.W :	273.39	Pubchem ID :	71080830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.68
TPSA :	60.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0326 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00895 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00123 mg/ml ; 0.00000449 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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

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