Methyl 3-methyloxetane-3-carboxylate

Introduction

CAS No. :	1260670-18-5	MDL No. :	MFCD18251059
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNJQLBQMKLNJPR-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	71463637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.95
TPSA :	35.53 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	35.9 mg/ml ; 0.276 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	55.5 mg/ml ; 0.427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	17.7 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

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