3-(Methylsulfonyl)propan-1-ol

Introduction

CAS No. :	2058-49-3	MDL No. :	MFCD01696727
Formula :	C4H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPXXXQZNUQAFQY-UHFFFAOYSA-N
M.W :	138.19	Pubchem ID :	200424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.47
TPSA :	62.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	126.0 mg/ml ; 0.914 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	107.0 mg/ml ; 0.774 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	21.8 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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