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

Introduction

CAS No. :	20880-92-6	MDL No. :	MFCD00022183
Formula :	C12H20O6	Boiling Point :	-
Linear Structure Formula :	C5OH5(O2C(CH3)2)2CH2OH	InChI Key :	-
M.W :	260.28	Pubchem ID :	-
Synonyms :		Chemical Name :	((3aS,5aR,8aR,8bS)-2,2,7,7-Tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methanol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.16
TPSA :	66.38 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) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	15.5 mg/ml ; 0.0597 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	55.0 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	17.6 mg/ml ; 0.0675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.45

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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