54622-95-6 (3aS,4S,6R,6aR)-6-Methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid

Introduction

CAS No. :	54622-95-6	MDL No. :	MFCD10039832
Formula :	C9H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTFKDZSYIKUCGF-BYPJNBLXSA-N
M.W :	218.20	Pubchem ID :	10932896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.3
TPSA :	74.22 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	24.6 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	26.1 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.17
Solubility :	321.0 mg/ml ; 1.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.16

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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