114012-41-8 Oxetane-3-carboxylic acid

Introduction

CAS No. :	114012-41-8	MDL No. :	MFCD08669505
Formula :	C4H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWOTZNQZPLAURK-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	19847174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.08
TPSA :	46.53 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.85

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	98.3 mg/ml ; 0.963 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	133.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	310.0 mg/ml ; 3.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H302-H318	Packing Group:	N/A
GHS Pictogram:

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