(R)-2-(Prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid hydrochloride

Introduction

CAS No. :	1049733-10-9	MDL No. :	MFCD06659239
Formula :	C8H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUPSJXIFWSWGFS-QRPNPIFTSA-N
M.W :	189.64	Pubchem ID :	2761959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.11
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	135.0 mg/ml ; 0.713 mol/l
Class :	Very soluble
Log S (Ali) :	0.63
Solubility :	803.0 mg/ml ; 4.24 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	25.3 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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