((3aR,4R,6R,6aR)-6-Methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol

Introduction

CAS No. :	4099-85-8	MDL No. :	MFCD00270040
Formula :	C9H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXBHDBLZPXQALN-WCTZXXKLSA-N
M.W :	204.22	Pubchem ID :	96666
Synonyms :		Chemical Name :	((3aR,4R,6R,6aR)-6-Methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.69
TPSA :	57.15 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	39.9 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	98.8 mg/ml ; 0.484 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	105.0 mg/ml ; 0.516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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