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)	4.51	8.77	-46.48	2	4	1	33	438.539	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	6.53	-7.87	1	4	0	32	437.531	7	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.90e-02 g/l	DrugBank-approved
therap	antipsychotic, H1 antihistamine	MicroSource US Drugs
mechanism	brain-stem	IBScreen Bioactives
mechanism	Calmodulin-antagonist	IBScreen Bioactives IBScreen Bioactives
Therapy	Dopamine receptor antagonist; antipsychotic	SMDC Iconix
mechanism	Dopamine-antagonist	IBScreen Bioactives
mechanism	Dopamine-release inhibitor	IBScreen Bioactives
mechanism	Dopamine-turnover stimulant in the forebrain	IBScreen Bioactives
therap	H1 antihistamine	MicroSource Spectrum
mechanism	hypothalamus	IBScreen Bioactives
mechanism	Increases neuronal firing-rate in the midbrain	IBScreen Bioactives
mechanism	limbic-system	IBScreen Bioactives
mechanism	Mechanism of action not fully understood.	IBScreen Bioactives
mechanism	medulla	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : F4765; 2 hydrogen chloride	NIH Clinical Collection via PubChem
biological_use	Neuroleptic	IBScreen Bioactives
UniProt Database Links	ODB2_ARATH	ChEBI
mechanism	Postsynaptic dopamine-antagonist in: basal ganglia	IBScreen Bioactives
biological_use	Psychosedative	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: F4765; SALT: 2 hydrogen chloride	NIH Clinical Collection via PubChem
biological_use	Tranquilliser	IBScreen Bioactives IBScreen Bioactives
Purity	USP25	APIChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.34	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	800	0.28	Binding ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	179	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.36	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.35	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
DRD2-14-E	Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
PDR5-1-F	Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal	Fungi	1700	0.27	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.26	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	4000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	80	0.33	Binding ≤ 1μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	80	0.33	Binding ≤ 1μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	80	0.33	Binding ≤ 1μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	80	0.33	Binding ≤ 1μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	80	0.33	Binding ≤ 1μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	80	0.33	Binding ≤ 1μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	80	0.33	Binding ≤ 1μM
ANDR_RAT	P15207	Androgen Receptor, Rat	800	0.28	Binding ≤ 1μM
D4A3N4_RAT	D4A3N4	Brain Adenylate Cyclase 1, Rat	80	0.33	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	179	0.31	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1.44	0.41	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.21	0.40	Binding ≤ 1μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	21	0.36	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	40	0.35	Binding ≤ 1μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	50	0.34	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	80	0.33	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	80	0.33	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	80	0.33	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	80	0.33	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	80	0.33	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	80	0.33	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	80	0.33	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	800	0.28	Binding ≤ 10μM
D4A3N4_RAT	D4A3N4	Brain Adenylate Cyclase 1, Rat	80	0.33	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	179	0.31	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1.44	0.41	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.21	0.40	Binding ≤ 10μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	21	0.36	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	40	0.35	Binding ≤ 10μM
PDR5_YEAST	P33302	Pleiotropic ABC Efflux Transporter Of Multiple Drugs, Yeast	1700	0.27	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	50	0.34	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	3700	0.25	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	3700	0.25	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	3700	0.25	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	3700	0.25	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1258.92541	0.28	Functional ≤ 10μM
Z50466	Z50466	Trypanosoma Cruzi	4000	0.25	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenylate cyclase activating pathway	Rattus norvegicus (D4A3N4_RAT)
Adenylate cyclase inhibitory pathway	Rattus norvegicus (D4A3N4_RAT)
CREB phosphorylation through the activation of Adenylate Cyclase	Rattus norvegicus (D4A3N4_RAT)
Dopamine receptors	Homo sapiens (DRD2_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (D4A3N4_RAT) Homo sapiens (DRD2_HUMAN)
G alpha (q) signalling events	Homo sapiens (HRH1_HUMAN)
G alpha (s) signalling events	Homo sapiens (DRD1_HUMAN) Rattus norvegicus (D4A3N4_RAT)
G alpha (z) signalling events	Rattus norvegicus (D4A3N4_RAT)
Glucagon signaling in metabolic regulation	Rattus norvegicus (D4A3N4_RAT)
Histamine receptors	Homo sapiens (HRH1_HUMAN)
Interaction between L1 and Ankyrins	Homo sapiens (SCN1A_HUMAN)
Nuclear Receptor transcription pathway	Rattus norvegicus (ANDR_RAT)
PKA activation	Rattus norvegicus (D4A3N4_RAT)
PKA activation in glucagon signalling	Rattus norvegicus (D4A3N4_RAT)
Serotonin receptors	Homo sapiens (5HT6R_HUMAN)
Vasopressin regulates renal water homeostasis via Aquaporins	Rattus norvegicus (D4A3N4_RAT)

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

Synonyms (98)
Vendors (29)
Annotations (30)
Representations (2)
Notes (23)
Targets (37)
Clustered (22)
Reactome (16)
Rings (0)
Analogs (7)