(1S,2S)-1,2-Bis((R)-2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol

Introduction

CAS No. :	1707-77-3	MDL No. :	MFCD00003211
Formula :	C12H22O6	Boiling Point :	-
Linear Structure Formula :	((CH3)2CO2CH2CHCH(OH))2	InChI Key :	ODYBCPSCYHAGHA-ZYUZMQFOSA-N
M.W :	262.30	Pubchem ID :	96011
Synonyms :		Chemical Name :	(1S,2S)-1,2-Bis((R)-2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.31
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	28.8 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	56.4 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	79.8 mg/ml ; 0.304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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