ID: ALA2235644

Max Phase: Preclinical

Molecular Formula: C22H17IO11

Molecular Weight: 584.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@@H]1Cc2c(cc(O)c([131I])c2O)O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C22H17IO11/c23-17-10(24)6-15-9(18(17)29)5-16(21(33-15)7-1-11(25)19(30)12(26)2-7)34-22(32)8-3-13(27)20(31)14(28)4-8/h1-4,6,16,21,24-31H,5H2/t16-,21-/m1/s1/i23+4

Standard InChI Key:  MHXHIBRHWIVYQD-SEFFQDMFSA-N

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

Properties

Molecular Weight: 584.27

Molecular Weight (Monoisotopic): 583.9816

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 197.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.71

CX Basic pKa:

CX LogP: 4.01

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 1.35

References

1. Toksoz F, Demir I, Bayrak E, Kocagozoglu G, Onursal M, Karademir G, Lambrecht FY.  (2012)  Radiolabeling of EGCG with 131I and biodistribution in rats,  21  (2): [10.1007/s00044-010-9535-7]

Source

Source(1):

• Scientific Literature