(R)-2-(((Benzyloxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid hydrate

Introduction

CAS No. :	210471-09-3	MDL No. :	MFCD00153327
Formula :	C16H23NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWDOQNWFLPMMLQ-UTONKHPSSA-N
M.W :	341.36	Pubchem ID :	44890780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.29
TPSA :	111.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.48 mg/ml ; 0.00433 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.157 mg/ml ; 0.000459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.193 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P272-P280-P302+P352-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P362+P364-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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