(2S,3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	487-79-6	MDL No. :	MFCD00077806
Formula :	C10H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLSMHEGGTFMBBZ-OOZYFLPDSA-N
M.W :	213.23	Pubchem ID :	10255
Synonyms :		Chemical Name :	(2S,3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.86
TPSA :	86.63 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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-1.98
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	367.0 mg/ml ; 1.72 mol/l
Class :	Highly soluble
Log S (Ali) :	0.5
Solubility :	670.0 mg/ml ; 3.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	97.0 mg/ml ; 0.455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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

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