4-(Methylsulfonyl)phenol

Introduction

CAS No. :	14763-60-1	MDL No. :	MFCD00047806
Formula :	C7H8O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KECCFSZFXLAGJS-UHFFFAOYSA-N
M.W :	172.20	Pubchem ID :	123350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.56
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.22 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	14.1 mg/ml ; 0.0819 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.28 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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