57280-22-5|4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

Introduction

CAS No. :	57280-22-5	MDL No. :	MFCD16621162
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEKNCWQQNMEIMS-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	11094747
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 :	34.83
TPSA :	30.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	20.5 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	58.9 mg/ml ; 0.409 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	25.0 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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