(R)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxypropanoic acid

Introduction

CAS No. :	6081-61-4	MDL No. :	MFCD00063144
Formula :	C11H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	239.22	Pubchem ID :	-
Synonyms :	Z-D-Ser-OH	Chemical Name :	(R)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.91
TPSA :	99.35 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.14 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.627 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	11.5 mg/ml ; 0.0479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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