(S)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine

Introduction

CAS No. :	132335-44-5	MDL No. :	MFCD07782107
Formula :	C9H15NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWCNSHMHUZCRLN-QMMMGPOBSA-N
M.W :	185.29	Pubchem ID :	9964277
Synonyms :		Chemical Name :	(S)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.57
TPSA :	51.71 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.1 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.55 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.61 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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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