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	7.47	-38.76	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.91	-89.66	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	168-172°	Oakwood Chemical
Mp [°C]	170 - 175	Acros Organics
MP	171-173°	Matrix Scientific
MP	172	TCI
ALOGPS_SOLUBILITY	3.34e-01 g/l	DrugBank-approved
Purity	95%	Fluorochem
Purity	95+%	Matrix Scientific
Therapy	antiarrhythmic, antimalarial	SMDC Iconix
PUBCHEM_PATENT_ID	EP0000302A1; EP0000727A1; EP0007116A1; EP0012722A1; EP0013560A1; EP0013561A1; EP0014514A2; EP0014929A1; EP0017908A1; EP0019788A2; EP0021214A1; EP0025864A1; EP0025912A1; EP0026317A1; EP0032286A2; EP0032889A1; EP0033341A1; EP0035360A2; EP0035856A2; EP003858	IBM Patent Data
H phrase	H301: Toxic if swallowed	Acros Organics
H phrase	H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation	Acros Organics
Warnings	IRRITANT	Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : Q-8596	NIH Clinical Collection via PubChem
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove	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.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: Q-8596	NIH Clinical Collection via PubChem
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.30	Binding ≤ 10μM
KCND2-1-E	Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.33	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6490	0.30	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.31	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.47	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4	0.49	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	51	0.43	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	323.593657	0.38	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	323.593657	0.38	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	2600	0.33	Binding ≤ 10μM
KCND2_RAT	Q63881	Potassium Voltage-gated Channel Subfamily D Member 2, Rat	2200	0.33	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	3200	0.32	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	3200	0.32	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	3200	0.32	Binding ≤ 10μM
SCN5A_HUMAN	Q14524	Sodium Channel Protein Type V Alpha Subunit, Human	6900	0.30	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	3200	0.32	Binding ≤ 10μM
KCNA5_HUMAN	P22460	Voltage-gated Potassium Channel Subunit Kv1.5, Human	7300	0.30	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	2200	0.33	Functional ≤ 10μM
MDR1_MOUSE	P06795	P-glycoprotein 1, Mouse	10000	0.29	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	25.1188643	0.44	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	51	0.43	Functional ≤ 10μM
Z81138	Z81138	ScN2a (Scrapie-infected Neuroblastoma Cells)	5000	0.31	Functional ≤ 10μM
CP2DQ_RAT	P10634	Cytochrome P450 2D2, Rat	2800	0.32	ADME/T ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	20	0.45	ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Abacavir transmembrane transport	Homo sapiens (MDR1_HUMAN) Mus musculus (MDR1_MOUSE)
ABC-family proteins mediated transport	Mus musculus (MDR1_MOUSE) Homo sapiens (MDR1_HUMAN)
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)
Voltage gated Potassium channels	Homo sapiens (KCNA5_HUMAN)
Xenobiotics	Rattus norvegicus (CP2DQ_RAT) Homo sapiens (CP2D6_HUMAN)

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

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

Synonyms (87)
Vendors (46)
Annotations (33)
Representations (2)
Notes (20)
Targets (17)
Clustered (15)
Reactome (8)
Rings (0)
Analogs (0)