1-Methylazetidine-3-carboxylic acid

Introduction

CAS No. :	875629-26-8	MDL No. :	MFCD11520621
Formula :	C5H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQTWISXQJKXTEM-UHFFFAOYSA-N
M.W :	115.13	Pubchem ID :	20653078
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 :	32.62
TPSA :	40.54 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) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-2.71
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.22
Solubility :	1910.0 mg/ml ; 16.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.41
Solubility :	29600.0 mg/ml ; 257.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	347.0 mg/ml ; 3.01 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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