(R)-2-((tert-Butoxycarbonyl)amino)-3-hydroxypropanoic acid hydrate

Introduction

CAS No. :	350230-37-4	MDL No. :	MFCD26792600
Formula :	C8H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLIWGTMHYWJUPM-NUBCRITNSA-N
M.W :	223.22	Pubchem ID :	86276461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	51.07
TPSA :	105.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	79.2 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	16.3 mg/ml ; 0.0732 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	181.0 mg/ml ; 0.813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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