tert-Butyl (4-((3-bromobenzyl)amino)-4-oxobutyl)carbamate

Introduction

CAS No. :	1671088-98-4	MDL No. :	MFCD30502869
Formula :	C16H23BrN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPLOXOJSYDFDFD-UHFFFAOYSA-N
M.W :	371.27	Pubchem ID :	122404773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.89
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.149 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0602 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000638 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

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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