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[ CAS No. 28822-58-4 ] {[proInfo.proName]}

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Chemical Structure| 28822-58-4
Chemical Structure| 28822-58-4
Structure of 28822-58-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28822-58-4 ]

CAS No. :28822-58-4 MDL No. :
Formula : C10H14N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :APIXJSLKIYYUKG-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :3758
Synonyms :
3-Isobutyl-1-methylxanthine;Isobutylmethylxanthine;SC-2964;NSC 165960;1-Methyl-3-Isobutylxanthine
Chemical Name :3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

Calculated chemistry of [ 28822-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.56
TPSA : 72.68 ?2

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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.841 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.568 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.48 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 28822-58-4 ]

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