Azetidine-3-carboxylic acid

Introduction

CAS No. :	36476-78-5	MDL No. :	MFCD00191763
Formula :	C4H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFZWHAAOIVMHOI-UHFFFAOYSA-N
M.W :	101.10	Pubchem ID :	93192
Synonyms :		Chemical Name :	Azetidine-3-carboxylic acid

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 :	2.0
Molar Refractivity :	27.72
TPSA :	49.33 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) :	-9.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	-3.18
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	-0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.6
Solubility :	4050.0 mg/ml ; 40.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.71
Solubility :	52200.0 mg/ml ; 516.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.17
Solubility :	150.0 mg/ml ; 1.49 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:	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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