2-(Thiophen-3-yl)ethanol

Introduction

CAS No. :	13781-67-4	MDL No. :	MFCD00009766
Formula :	C6H8OS	Boiling Point :	-
Linear Structure Formula :	SC4H3CH2CH2OH	InChI Key :	YYPNNBPPDFTQFX-UHFFFAOYSA-N
M.W :	128.19	Pubchem ID :	83731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.25
TPSA :	48.47 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.37 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	1.87 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	1.77 mg/ml ; 0.0138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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