(2R,3S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxybutanoic acid

Introduction

CAS No. :	80384-27-6	MDL No. :	MFCD00037808
Formula :	C12H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPJUIRDNBFZGQN-WCBMZHEXSA-N
M.W :	253.25	Pubchem ID :	853484
Synonyms :	Z-D-Thr-OH	Chemical Name :	(2R,3S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxybutanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.85
TPSA :	95.86 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.92 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.974 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.74 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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