1-Fmoc-Azetidine-3-carboxylic acid

Introduction

CAS No. :	193693-64-0	MDL No. :	MFCD01321018
Formula :	C19H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDEJCUHGSHSYQH-UHFFFAOYSA-N
M.W :	323.34	Pubchem ID :	2756148
Synonyms :		Chemical Name :	1-Fmoc-Azetidine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.87
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.104 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.081 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0149 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.63

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

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