(S)-tert-Butyl 5-bromo-2-((tert-butoxycarbonyl)amino)pentanoate

Introduction

CAS No. :	91229-86-6	MDL No. :	MFCD22576481
Formula :	C14H26BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOJPSBYBSNFVHA-JTQLQIEISA-N
M.W :	352.26	Pubchem ID :	11142700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.12
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.12 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0149 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0552 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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