(6-(Methylsulfonyl)pyridin-3-yl)methanol

Introduction

CAS No. :	2089377-85-3	MDL No. :	MFCD30188726
Formula :	C7H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKDIRIABZVWQTQ-UHFFFAOYSA-N
M.W :	187.21	Pubchem ID :	121231795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.46
TPSA :	75.64 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	21.1 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	40.7 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.27 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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