2-Tosylethanol

Introduction

CAS No. :	22381-54-0	MDL No. :	MFCD00041757
Formula :	C9H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJFIXBNLKARINT-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	89682
Synonyms :		Chemical Name :	2-Tosylethanol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.47
TPSA :	62.75 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.01 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.8 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.225 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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