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)	3.06	7.18	-40.05	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.62	-89.58	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	5.444	Bitter DB
Mp [°C]	176 - 177	Acros Organics
MP	177	TCI
Melting_Point	217-218? dec.	Alfa-Aesar
Melting_Point	217-218° dec.	Alfa-Aesar
ALOGPS_SOLUBILITY	3.34e-01 g/l	DrugBank-approved
Purity	95%	Fluorochem
Purity	99%	APIChem
Target	Beta-glucuronidase(P08236)&Pyruvate kinase isozymes R/L(P30613)&Glutathione S-transferase P(P09211)&Neutrophil cytosol factor 1(P14598)&Transcription factor p65(Q04206)&Golgi-associated plant pathogenesis-related protein 1(Q9H4G4)&Membrane primary amine o	Herbal Ingredients Targets
UniProt Database Links	CP3A4_HUMAN; GNAT3_BOVIN; GNAT3_MOUSE; GNAT3_RAT; GR33A_DROME; NAOX_LACLM; NHX1_ARATH; S22A1_BOVIN; S22A1_HUMAN; S22A1_MOUSE; S22A1_PIG; S22A1_RABIT; S22A1_RAT; SL9A7_HUMAN; TPO4_YEAST	ChEBI
PUBCHEM_PATENT_ID	EP0000009A1; EP0000291A1; EP0000302A1; EP0001108A1; EP0001796A1; EP0004904A1; EP0007116A1; EP0007996A1; EP0008833A1; EP0009560A1; EP0010316A1; EP0010409A1; EP0010410A2; EP0010739A1; EP0013560A1; EP0013561A1; EP0014929A1; EP0017080A2; EP0017705A1; EP001790	IBM Patent Data
PUBCHEM_PATENT_ID	EP0148811A1; EP0293347A1; EP0293347B1; EP0326278A1; EP0351897A2; EP0371493A1; EP0371493B1; US3965256; US4189426; US4235870; US4780318; US5001161; US5081154; US5174998; US6099864; WO1989012391A1; WO1999059554A1	IBM Patent Data
Patent Database Links	EP1489070; EP1533300; EP1602926; EP1700601; EP1743892; EP1746090; EP1780203; EP1808173; EP1815846; EP1829527; EP1829528; EP1878445; EP1891958; EP1923702; EP1990346; US2002107266; US2002147238; US2004019111; US2005038024; US2005065213; US2005075338; US2005	ChEBI
H phrase	H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H317: May cause an allergic skin reaction; H334: May cause allergy or asthma symptoms or breathing difficulties if inhal	Acros Organics
Target	Others	Selleck Chemicals
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear eye protection/face protection	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye	Acros Organics
Target	Potassium Channel	Selleck Chemicals
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R42/43: May cause sensitisation by inhalation and skin contact.	Acros Organics
Reactome Database Links	REACT_15538; REACT_163726; REACT_22221; REACT_22239; REACT_22289; REACT_22348	ChEBI
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
PUBCHEM_PATENT_ID	US5968867	IBM Patent Data
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.36	ADME/T ≤ 10μM
CP2DI-1-E	Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.34	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.41	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	652	0.36	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	81	0.41	Functional ≤ 10μM
Z50460-2-O	Leishmania Major (cluster #2 Of 4), Other	Other	9530	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	10000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
Z50460	Z50460	Leishmania Major	9410	0.29	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	100	0.41	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	12	0.46	Functional ≤ 10μM
Z81138	Z81138	ScN2a (Scrapie-infected Neuroblastoma Cells)	10000	0.29	Functional ≤ 10μM
CP2DI_RAT	Q64680	Cytochrome P450 2D18, Rat	1700	0.34	ADME/T ≤ 10μM
CP2DQ_RAT	P10634	Cytochrome P450 2D2, Rat	94	0.41	ADME/T ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	1800	0.34	ADME/T ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Class C/3 (Metabotropic glutamate/pheromone receptors)	Taeniopygia guttata Sus scrofa Gallus gallus Xenopus tropicalis Bos taurus Homo sapiens Canis familiaris Mus musculus Rattus norvegicus
G alpha (i) signalling events	Danio rerio Bos taurus Homo sapiens Sus scrofa Xenopus tropicalis Mus musculus Canis familiaris Rattus norvegicus Taeniopygia guttata Gallus gallus
Organic cation transport	Mus musculus Danio rerio Sus scrofa Canis familiaris Taeniopygia guttata Caenorhabditis elegans Homo sapiens Rattus norvegicus Xenopus tropicalis Bos taurus

Reactome Annotations from Targets (via Uniprot)

Description	Species
CYP2E1 reactions	Homo sapiens (CP2D6_HUMAN)
Fatty acids	Homo sapiens (CP2D6_HUMAN)
Interaction between L1 and Ankyrins	Homo sapiens (SCN1A_HUMAN)
Miscellaneous substrates	Homo sapiens (CP2D6_HUMAN)
Xenobiotics	Rattus norvegicus (CP2DQ_RAT) Homo sapiens (CP2D6_HUMAN)

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

Synonyms (260)
Vendors (53)
Annotations (28)
Representations (2)
Notes (28)
Targets (11)
Clustered (11)
Reactome (5)
Rings (0)
Analogs (2)