1,3-Diacetoxy-2-(acetoxymethoxy)propane

Introduction

CAS No. :	86357-13-3	MDL No. :	MFCD08457701
Formula :	C10H16O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUOPMEBLLUYTNT-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	9794888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.12
TPSA :	88.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	54.0 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	12.2 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	18.9 mg/ml ; 0.076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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