2-(2-isobutyramido-6-oxo-1H-purin-9(6H)-yl)acetic acid 2,2,2-Trifluoroacetic acid salt

Introduction

CAS No. :	1638487-44-1	MDL No. :	MFCD28144962
Formula :	C13H14F3N5O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYEIVXPDFHYFIC-UHFFFAOYSA-N
M.W :	393.28	Pubchem ID :	135742624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	4.0
Molar Refractivity :	83.61
TPSA :	167.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.665 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0297 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	5.58 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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