Sugi Predict

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Hexanoate

Hexanoate

SCHEMBL6235236

CCCCC(O)C[N+](C)(C)Cc1ccc(OC)c(OC)c1.CCCCCC(=O)[O-]

nearest known ligand 0.49

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ EPHX2 P34913 2/20 0.47
▸ TRPV1 Q8NER1 2/20 0.45
▸ LTA4H P09960 5/20 0.45
▸ CYP3A4 P08684 4/20 0.45
▸ CYP2C8 P10632 3/20 0.45
▸ CYP2C9 P11712 3/20 0.45
▸ CYP2B6 P20813 3/20 0.45
▸ CYP2C19 P33261 3/20 0.45
▸ CYP1A2 P05177 2/20 0.45
▸ HTR1A P08908 3/20 0.44
▸ CYP2D6 P10635 2/20 0.44
▸ CYP2A6 P11509 2/20 0.44
▸ CYP2E1 P05181 1/20 0.44
▸ LDHA P00338 1/20 0.41

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
2-Ethylhexanoic Acid SCHEMBL6233179 0.86 CA2 (0.43) EPHX2TRPV1LTA4HCYP3A4CYP2C8
2-Ethylhexanoic Acid SCHEMBL6231597 0.83 CA2 (0.42) EPHX2TRPV1LTA4HCYP3A4CYP2C8
2-Ethylhexanoic Acid SCHEMBL6233165 0.79 CA2 (0.42) EPHX2LTA4HCYP3A4LDHA
SCHEMBL10356633 0.74 PPARG (0.46) EPHX2
SCHEMBL10357528 0.74 PPARG (0.46) EPHX2
SCHEMBL9209317 0.74 PPARG (0.46) EPHX2
Succinic Acid SCHEMBL1842764 0.74 DNM1 (0.50) EPHX2
2-Ethylhexanoic Acid SCHEMBL6765272 0.73 CA2 (0.47) LDHA
Formic Acid SCHEMBL6770000 0.71 LDHA (0.47) LDHA
SCHEMBL20668217 0.71 LTA4H (0.83) TRPV1LTA4HCYP3A4CYP2C8CYP2C9

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6730628-B2 TRIMERIZING AT LEAST ONE DIISOCYANATE IN THE PRESENCE OF 0.04-2% BY WEIGHT OF A TRIMERIZATION CATALYST CONTAINING A QUATERNARY OR AMINE SALT HAVING HYDROXY GROUPS DEGUSSA AG (DE) 2004-05-04 — — US claimed
US-20030158368-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-21 — — US claimed
US-20030153714-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-14 — — US claimed
US-6552154-B1 Trimerizing at least one diisocyanate in presence of such as N-(2-hydroxypropyl)-N,N-dimethyl-N-(3-methoxybenzyl)ammonium 2-ethylhexanoate DEGUSSA AG (DE) 2003-04-22 — — US claimed
EP-1085030-B1 Catalyst and process for preparing polyisocyanates having isocyanurate groups and low colouring DEGUSSA (DE) 2005-05-18 — — EP disclosed
US-6800714-B2 TRIMERIZING A DIISOCYANATE IN THE PRESENCE OF QUATERNARY AMMONIUM HYDROXIDES OR ESTERS DEGUSSA AG (DE) 2004-10-05 — — US disclosed
US-6730628-B2 TRIMERIZING AT LEAST ONE DIISOCYANATE IN THE PRESENCE OF 0.04-2% BY WEIGHT OF A TRIMERIZATION CATALYST CONTAINING A QUATERNARY OR AMINE SALT HAVING HYDROXY GROUPS DEGUSSA AG (DE) 2004-05-04 — — US disclosed
US-20030158368-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-21 — — US disclosed
US-20030153714-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-14 — — US disclosed
US-6552154-B1 Trimerizing at least one diisocyanate in presence of such as N-(2-hydroxypropyl)-N,N-dimethyl-N-(3-methoxybenzyl)ammonium 2-ethylhexanoate DEGUSSA AG (DE) 2003-04-22 — — US disclosed
EP-1085030-A2 Catalyst and process for preparing polyisocyanates having isocyanurate groups and low colouring Degussa-Hüls Aktiengesellschaft (DE) 2001-03-21 — — EP disclosed