Benzyl ((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)carbamate

Introduction

CAS No. :	49705-98-8	MDL No. :	MFCD00038587
Formula :	C12H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	252.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.99
TPSA :	101.65 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	10.1 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	2.36 mg/ml ; 0.00937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.26 mg/ml ; 0.00897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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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