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)	3.26	8.19	-36.48	3	3	1	38	297.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.88	-3.15	2	3	0	33	296.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.82	-28.59	3	3	1	38	297.422	5	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
PUBCHEM_PATENT_ID	US5721255	IBM Patent Data

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1F-1-E	Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.17	0.62	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.17	0.62	Binding ≤ 10μM
CAC1F_HUMAN	O60840	Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human	4000	0.34	Binding ≤ 10μM
CAC1S_HUMAN	Q13698	Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human	4000	0.34	Binding ≤ 10μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.17	0.62	Functional ≤ 10μM

Description	Species
G alpha (q) signalling events	Homo sapiens (NK1R_HUMAN)
NCAM1 interactions	Homo sapiens (CAC1S_HUMAN)
Tachykinin receptors bind tachykinins	Homo sapiens (NK1R_HUMAN)