2,2'-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol)

Introduction

CAS No. :	126-58-9	MDL No. :	MFCD00004691
Formula :	C10H22O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXBCBTDQIULDIA-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	31352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	57.72
TPSA :	130.61 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-3.8
Log Po/w (WLOGP) :	-3.07
Log Po/w (MLOGP) :	-2.26
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	-1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.64
Solubility :	11000.0 mg/ml ; 43.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.65
Solubility :	11300.0 mg/ml ; 44.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.49
Solubility :	784.0 mg/ml ; 3.08 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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