(S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol

Introduction

CAS No. :	116539-55-0	MDL No. :	MFCD07357308
Formula :	C8H13NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEJVVFOJMOHFRL-ZETCQYMHSA-N
M.W :	171.26	Pubchem ID :	10095047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.67
TPSA :	60.5 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.49 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.73 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.709 mg/ml ; 0.00414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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