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3,7-Dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione

3,7-Dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione

CAS No. :6493-05-6MDL No. :MFCD00063379Formula :C13H18N4O3Boiling Point :-Linear Structure Formula :(CH3)2C5HN4O2(CH2)4C

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CAS No. :6493-05-6 Brand :Qitai
Formula :C13H18N4O3 M.W :278.31

Introduction

CAS No. :6493-05-6 MDL No. :MFCD00063379
Formula : C13H18N4O3 Boiling Point : -
Linear Structure Formula :(CH3)2C5HN4O2(CH2)4COCH3 InChI Key :BYPFEZZEUUWMEJ-UHFFFAOYSA-N
M.W : 278.31 Pubchem ID :4740
Synonyms :
PTX;Oxpentifylline;Etazolate;Pentoxifylline, Dimethyloxohexylxanthine, EHT 0202, BL 191, Oxpentifylline, Pentoxifilina, Theobromine, Trental, Vazofirin, EHT0202, BL191, EHT-0202, BL-191;NSC 637086;BL-191
Chemical Name :3,7-Dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.54
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.27
TPSA : 78.89 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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 4.94 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 8.62 mg/ml ; 0.031 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.63 mg/ml ; 0.00586 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.44
Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

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