trans-4-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	1820581-20-1	MDL No. :	MFCD06659260
Formula :	C11H13Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMIZFLIRDUIPIS-RJUBDTSPSA-N
M.W :	262.13	Pubchem ID :	56972031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.99
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	6.42 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	67.8 mg/ml ; 0.259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.211 mg/ml ; 0.000805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-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