Methyl 1-Boc-azetidine-2-carboxylate

Introduction

CAS No. :	255882-72-5	MDL No. :	MFCD06657099
Formula :	C10H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGWUDHZVEBFGKS-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	14821735
Synonyms :		Chemical Name :	Methyl 1-Boc-azetidine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.88
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.4 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.31 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	34.2 mg/ml ; 0.159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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