(2S,4S)-1-((Benzyloxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Introduction

CAS No. :	13504-86-4	MDL No. :	MFCD00238423
Formula :	C13H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWVCWLBEARZMAH-QWRGUYRKSA-N
M.W :	265.26	Pubchem ID :	688414
Synonyms :		Chemical Name :	(2S,4S)-1-((Benzyloxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.55
TPSA :	87.07 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	3.6 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.8 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	14.0 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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