((4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	37002-45-2	MDL No. :	MFCD00003212
Formula :	C21H26O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPFDKWNWYAXRNJ-PMACEKPBSA-N
M.W :	470.56	Pubchem ID :	97439
Synonyms :		Chemical Name :	((4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.19
TPSA :	121.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.013 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00158 mg/ml ; 0.00000335 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000237 mg/ml ; 0.000000505 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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