SCS-C003860

2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetonitrile

Chemical Structure

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Download: SDF SMILES

Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

Ladd Reef

DOI: 10.1007/s11172-011-0088-9 · Russian Chemical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

367.0 Da

Threshold ≤ 500

ALogP

2.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H13Br2NO3

Molecular Weight:

367.0400 Da

SMILES:

CCO[C@]1(OC)C(Br)=C[C@](O)(CC#N)C=C1Br

InChIKey:

                        RTMNQYPACLPBJS-XYPYZODXSA-N
                        
                    

InChI:

InChI=1S/C11H13Br2NO3/c1-3-17-11(16-2)8(12)6-10(15,4-5-14)7-9(11)13/h6-7,15H,3-4H2,1-2H3/t10-,11-

Calculated Properties

ALogP:

2.582 lipophilicity

TPSA:

62.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003860

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21325

Biological Activity Data

No bioactivity data available for this compound.

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