cis-4-Phenylthio-L-proline hydrochloride

Introduction

CAS No. :	105107-84-4	MDL No. :	MFCD11109939
Formula :	C11H14ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXNAGGDFBCTLQA-IYPAPVHQSA-N
M.W :	259.75	Pubchem ID :	46705431
Synonyms :		Chemical Name :	cis-4-Phenylthio-L-proline hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.73
TPSA :	74.63 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.61 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	5.71 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.669 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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