SCS-C001901

caffeine

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Purine alkaloids

Chemical Structure

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Source Information

Verrucella umbraculum (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Verrucella Species Verrucella umbraculum

Hainan Island

DOI: 10.3390/md16010006 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

194.2 Da

Threshold ≤ 500

ALogP

-1.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10N4O2

Molecular Weight:

194.1900 Da

SMILES:

Cn1c(=O)c2c(ncn2C)n(C)c1=O

InChIKey:

                        RYYVLZVUVIJVGH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Calculated Properties

ALogP:

-1.029 lipophilicity

TPSA:

61.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001901

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Purine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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