Methyl oxetane-3-carboxylate

Introduction

CAS No. :	1638760-80-1	MDL No. :	MFCD22566365
Formula :	C5H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIKBCVAAHVENQY-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	68215184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.41
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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	66.0 mg/ml ; 0.569 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	117.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	66.5 mg/ml ; 0.573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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