4-(Methylsulfonyl)-2-nitrophenol

Introduction

CAS No. :	97-10-9	MDL No. :	MFCD00085946
Formula :	C7H7NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPYHDEFQVGUCQZ-UHFFFAOYSA-N
M.W :	217.20	Pubchem ID :	73941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.38
TPSA :	108.57 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.57 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.391 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	6.51 mg/ml ; 0.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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