cis-2-Phenyl-1,3-dioxan-5-ol

Introduction

CAS No. :	4141-19-9	MDL No. :	MFCD00274343
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWKDAAFSXYPQOS-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	74362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.05
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.76 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	14.3 mg/ml ; 0.0793 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.02 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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