((3aR,5R,5aS,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)m

Introduction

CAS No. :	4064-06-6	MDL No. :	MFCD00063225
Formula :	C12H20O6	Boiling Point :	-
Linear Structure Formula :	HOCH2CHCHOC(CH3)2OCHCHOC(CH3)2OCHO	InChI Key :	-
M.W :	260.28	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	63.41
TPSA :	118.22 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.36
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	16.1 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.24 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.51
Solubility :	842.0 mg/ml ; 3.24 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.18

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

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