((Chloromethyl)sulfonyl)benzene

Introduction

CAS No. :	7205-98-3	MDL No. :	MFCD00007551
Formula :	C7H7ClO2S	Boiling Point :	-
Linear Structure Formula :	ClCH2S(O2)C6H5	InChI Key :	NXAIQSVCXQZNRY-UHFFFAOYSA-N
M.W :	190.65	Pubchem ID :	81625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.33
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.6 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.54 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0861 mg/ml ; 0.000452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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