(S)-4-Bromo-2-((tert-butoxycarbonyl)amino)pent-4-enoic acid

Introduction

CAS No. :	151215-34-8	MDL No. :	MFCD01320852
Formula :	C10H16BrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKUQAUPMGSKZIY-ZETCQYMHSA-N
M.W :	294.14	Pubchem ID :	2762283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.87
TPSA :	75.63 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.817 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.125 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	3.31 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

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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