16695-22-0 (Tosylazanediyl)bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	16695-22-0	MDL No. :	MFCD00026000
Formula :	C25H29NO8S3	Boiling Point :	No data available
Linear Structure Formula :	NSO2(CH2CH2OSO2)2(CH3C6H4)3	InChI Key :	VJDZYMIEDBLSDT-UHFFFAOYSA-N
M.W :	567.69	Pubchem ID :	267409
Synonyms :		Chemical Name :	(Tosylazanediyl)bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	12
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.15
TPSA :	149.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	6.66
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	4.15

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.0017 mg/ml ; 0.000003 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.96
Solubility :	0.0000621 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000162 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H317-H413	Packing Group:
GHS Pictogram:

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