(3-(Methylsulfonyl)phenyl)methanol

Introduction

CAS No. :	220798-39-0	MDL No. :	MFCD15527275
Formula :	C8H10O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFMFNVYEANZUHC-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	23549738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.66
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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	16.6 mg/ml ; 0.0891 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	50.4 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.537 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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