4,4'-Sulfonylbis(chlorobenzene)

Introduction

CAS No. :	80-07-9	MDL No. :	MFCD00000619
Formula :	C12H8Cl2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPAPPPVRLPGFEQ-UHFFFAOYSA-N
M.W :	287.16	Pubchem ID :	6625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.4
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0101 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00972 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000247 mg/ml ; 0.000000859 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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