2-(Phenylthio)ethanol

Introduction

CAS No. :	699-12-7	MDL No. :	MFCD00002905
Formula :	C8H10OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KWWZHCSQVRVQGF-UHFFFAOYSA-N
M.W :	154.23	Pubchem ID :	69685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.13
TPSA :	45.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.619 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.282 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.29 mg/ml ; 0.00188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H320-H332-H335	Packing Group:
GHS Pictogram:

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