3-Methyloxetane-3-carboxylic acid

Introduction

CAS No. :	28562-68-7	MDL No. :	MFCD09842435
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMPZEEUNGQSAIQ-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	14028997
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.63
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	54.3 mg/ml ; 0.468 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	64.0 mg/ml ; 0.551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	83.0 mg/ml ; 0.714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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