((Difluoromethyl)sulfonyl)benzene

Introduction

CAS No. :	1535-65-5	MDL No. :	MFCD01050170
Formula :	C7H6F2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRHDNAVPELLXDL-UHFFFAOYSA-N
M.W :	192.18	Pubchem ID :	11816356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
TPSA :	42.52 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.484 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.447 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.225 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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