(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid

Introduction

CAS No. :	102045-96-5	MDL No. :	MFCD09952018
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZPFVBLDYBXHAF-BYPYZUCNSA-N
M.W :	146.14	Pubchem ID :	11126405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.82
TPSA :	55.76 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	28.4 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	24.6 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	123.0 mg/ml ; 0.839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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