(S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxamide

Introduction

CAS No. :	214398-99-9	MDL No. :	MFCD11845729
Formula :	C7H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKDRUBGIBPCRBH-YFKPBYRVSA-N
M.W :	190.63	Pubchem ID :	11816344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.36
TPSA :	63.4 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	81.3 mg/ml ; 0.426 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	140.0 mg/ml ; 0.732 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	42.0 mg/ml ; 0.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine