L-Proline p-nitroanilide trifluoroacetate salt

Introduction

CAS No. :	108321-19-3	MDL No. :	MFCD00069671
Formula :	C13H14F3N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYRVEVYREUUAKH-PPHPATTJSA-N
M.W :	349.26	Pubchem ID :	71312105
Synonyms :	L-Proline p-nitroanilide TFA;P-pNA TFA	Chemical Name :	L-Proline p-nitroanilide trifluoroacetate salt

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.29
TPSA :	124.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	7.66 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	5.19 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.672 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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:

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