tert-Butyl (3-(4-bromophenyl)oxetan-3-yl)carbamate

Introduction

CAS No. :	1279090-24-2	MDL No. :	MFCD22628720
Formula :	C14H18BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMCMEBBTJRMVBP-UHFFFAOYSA-N
M.W :	328.20	Pubchem ID :	68067324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.12
TPSA :	47.56 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.126 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.185 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00606 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

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

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