6-Oxaspiro[bicyclo[3.1.0]hexane-3,2'-[1,3]dioxolane]

Introduction

CAS No. :	40025-75-0	MDL No. :	MFCD30478590
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVCABEDLUSSYQX-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	127255479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.71
TPSA :	30.99 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	29.9 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	106.0 mg/ml ; 0.742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	41.4 mg/ml ; 0.291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

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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