(2S,4S)-4-(((Benzyloxy)carbonyl)amino)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	1279034-86-4	MDL No. :	MFCD08704526
Formula :	C13H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCZIKOUKWSDDIU-QWRGUYRKSA-N
M.W :	264.28	Pubchem ID :	45072529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.1
TPSA :	87.66 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) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	103.0 mg/ml ; 0.39 mol/l
Class :	Very soluble
Log S (Ali) :	0.1
Solubility :	334.0 mg/ml ; 1.27 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.635 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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