2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid

Introduction

CAS No. :	652-37-9	MDL No. :	MFCD00022832
Formula :	C9H10N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
M.W :	238.20	Pubchem ID :	69550
Synonyms :	Acefylline;Theophyllineacetic acid;NSC 52996;Acephylline;Carboxymethyltheophylline;acetyloxytheophylline	Chemical Name :	2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.62
TPSA :	99.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.03
Log Po/w (XLOGP3) :	-0.76
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	-1.21
Consensus Log Po/w :	-0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	19.0 mg/ml ; 0.0798 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	34.1 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	205.0 mg/ml ; 0.861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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