253176-93-1 tert-Butyl 3-(bromomethyl)azetidine-1-carboxylate

Introduction

CAS No. :	253176-93-1	MDL No. :	MFCD16556174
Formula :	C9H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUKCUGDJEPVLPR-UHFFFAOYSA-N
M.W :	250.13	Pubchem ID :	53350331
Synonyms :		Chemical Name :	tert-Butyl 3-(bromomethyl)azetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.66
TPSA :	29.54 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.19 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.8 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.63 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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