Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	3.29	-45.83	0	3	-1	53	122.103	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	3.74	-46.83	1	3	0	54	123.111	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mp	175	MolMall (formerly Molecular Diversity Preservation International)
Mp [°C]	236 - 239	Acros Organics
M.P	236-239 °C	Indofine
Melting_Point	236-239?	Alfa-Aesar
Melting_Point	236-239°	Alfa-Aesar
MP	237 - 239	Enamine Building Blocks
MP	237...239	Enamine Building Blocks
MP	238	TCI
UniProt Database Links	3HAO1_ASPCL; 3HAO1_ASPFC; 3HAO1_ASPFU; 3HAO1_ASPOR; 3HAO2_ASPCL; 3HAO2_ASPFC; 3HAO2_ASPFU; 3HAO2_ASPOR; 3HAO_ASHGO; 3HAO_ASPNC; 3HAO_ASPTN; 3HAO_CANAL; 3HAO_CHAGB; 3HAO_COCIM; 3HAO_CRYNB; 3HAO_CRYNJ; 3HAO_LODEL; 3HAO_MAGO7; 3HAO_NEOFI; 3HAO_NEUCR; 3HAO_PI	ChEBI
ALOGPS_SOLUBILITY	8.31e+01 g/l	DrugBank-nutriceuticals
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Therapy	antihyperlipidemic, vitamin (enzyme cofactor)	SMDC Iconix
Patent Database Links	EP0814080; EP0992496; EP1031564; EP1054011; EP1082313; EP1092712; EP1136071; EP1258253; EP1364957; EP1364958; EP1400529; EP1484313; EP1520590; EP1541143; EP1541148; EP1544208; EP1548024; EP1550450; EP1550668; EP1553091; EP1577317; EP1584618; EP1588715; EP	ChEBI
H phrase	H319: Causes serious eye irritation	Acros Organics
Target	Homeobox protein Nkx-3.1(Q99801)&E3 ubiquitin-protein ligase Mdm2(Q00987)&Telomerase protein component 1(Q99973)&Cytochrome P450 2D6(P10635)&Cytotoxic T-lymphocyte protein 4(P16410)&T-cell-specific surface glycoprotein CD28(P10747)&T-lymphocyte activation	Herbal Ingredients Targets
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : N-9547; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing	Acros Organics
R phrase	R36: Irritating to eyes.	Acros Organics
Reactome Database Links	REACT_11132; REACT_11136; REACT_15538; REACT_163851; REACT_21396; REACT_22239; REACT_22289	ChEBI
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S39: Wear eye/face protection.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: N-9547; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
Target	Vitamin	Selleck Chemicals
Hazard	XI: Irritant	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic	Eukaryotes	270	1.02	Binding ≤ 10μM
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic	Eukaryotes	29	1.17	Functional ≤ 10μM
Z50588-6-O	Canis Familiaris (cluster #6 Of 7), Other	Other	2700	0.87	Functional ≤ 10μM
Z50597-8-O	Rattus Norvegicus (cluster #8 Of 12), Other	Other	960	0.94	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	140	1.07	Binding ≤ 1μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	33	1.16	Binding ≤ 1μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	1000	0.93	Binding ≤ 1μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	140	1.07	Binding ≤ 10μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	33	1.16	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	1000	0.93	Binding ≤ 10μM
Z50588	Z50588	Canis Familiaris	2700	0.87	Functional ≤ 10μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	39	1.15	Functional ≤ 10μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	29	1.17	Functional ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	100	1.09	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1700	0.90	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Rattus norvegicus Homo sapiens Sus scrofa Mus musculus Xenopus tropicalis Bos taurus Danio rerio
G alpha (i) signalling events	Taeniopygia guttata Gallus gallus Homo sapiens Xenopus tropicalis Rattus norvegicus Danio rerio Mus musculus Bos taurus Sus scrofa Canis familiaris
Hydroxycarboxylic acid-binding receptors	Xenopus tropicalis Danio rerio Sus scrofa Rattus norvegicus Mus musculus Bos taurus Homo sapiens
Nicotinamide salvaging	Taeniopygia guttata Oryza sativa Caenorhabditis elegans Rattus norvegicus Plasmodium falciparum Arabidopsis thaliana Mus musculus Danio rerio Homo sapiens Dictyostelium discoideum Bos taurus Drosophila melanogaster Canis familiaris Xenopus tropicalis Gallus gallus

Reactome Annotations from Targets (via Uniprot)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Rattus norvegicus (HCAR2_RAT) Mus musculus (HCAR2_MOUSE) Homo sapiens (HCAR2_HUMAN)
G alpha (i) signalling events	Homo sapiens (HCAR2_HUMAN) Rattus norvegicus (HCAR2_RAT) Mus musculus (HCAR2_MOUSE)
Hydroxycarboxylic acid-binding receptors	Rattus norvegicus (HCAR2_RAT) Mus musculus (HCAR2_MOUSE) Homo sapiens (HCAR2_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (116)
Vendors (64)
Annotations (41)
Representations (2)
Notes (27)
Targets (11)
Clustered (4)
Reactome (3)
Rings (0)
Analogs (0)