Standard InChI: InChI=1S/C21H31IO2/c1-5-6-7-8-14-11-16(23)15-13-18-20(2,3)19(22)9-10-21(18,4)24-17(15)12-14/h11-12,18-19,23H,5-10,13H2,1-4H3/t18-,19-,21-/m1/s1
Transient receptor potential cation channel subfamily V member 2 148 Activities
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Transient receptor potential cation channel subfamily M member 8 889 Activities
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Transient receptor potential cation channel subfamily A member 1 1003 Activities
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Transient receptor potential cation channel subfamily V member 4 137 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 442.38
Molecular Weight (Monoisotopic): 442.1369
AlogP: 6.06
#Rotatable Bonds: 4
Polar Surface Area: 29.46
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.87
CX Basic pKa:
CX LogP: 7.08
CX LogD: 7.08
Aromatic Rings: 1
Heavy Atoms: 24
QED Weighted: 0.35
Np Likeness Score: 1.86
References
1.Lopatriello A, Caprioglio D, Minassi A, Schiano Moriello A, Formisano C, De Petrocellis L, Appendino G, Taglialatela-Scafati O.. (2018) Iodine-mediated cyclization of cannabigerol (CBG) expands the cannabinoid biological and chemical space., 26 (15):[PMID:30077611][10.1016/j.bmc.2018.07.044]
