(2-Phenyl-1,3-dioxane-5,5-diyl)dimethanol

Introduction

CAS No. :	2425-41-4	MDL No. :	MFCD00085385
Formula :	C12H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHWCGYXHBIWIPM-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	17042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.56
TPSA :	58.92 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	9.78 mg/ml ; 0.0436 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	30.1 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.868 mg/ml ; 0.00387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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