tert-Butyl 3-(4-bromophenyl)-3-hydroxyazetidine-1-carboxylate

Introduction

CAS No. :	1357614-50-6	MDL No. :	MFCD27922236
Formula :	C14H18BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRLOWKAACZKDBK-UHFFFAOYSA-N
M.W :	328.20	Pubchem ID :	58079783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.21
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.182 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.394 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.065 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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

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