Chemoinformaics analysis of COBALT(3+);[(2R,3S,4R,5S)-5-(5,6-DIMETHYLBENZIMIDAZOL-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-TRIS(2-AMINO-2-OXOETHYL)-7,12,17-TRIS(3-AMINO-3-OXOPROPYL)-3,5,8,8,13,15,18,19-OCTAMETHYL-2,7,12,17-TETRAHYDRO-1H-CORRIN-24-ID-3-YL]PROPANOYLAMINO]PROPAN-2-YL PHOSPHATE;CYANIDE
Molecular Weight | 1355.39 | nRot | 26 |
Heavy Atom Molecular Weight | 1266.68 | nRig | 1 |
Exact Molecular Weight | 1354.57 | nRing | 8 |
Solubility: LogS | -3.008 | nHRing | 7 |
Solubility: LogP | 3.828 | No. of Aliphatic Rings | 6 |
Acid Count | 3 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 93 | No. of Aromatic Carbocycles | 1 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 63 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 14 | No. of Arom Atom | 9 |
No. of Oxygen atom | 14 | No. of Arom Bond | 10 |
nHA | 20 | APOL | 201.646 |
nHD | 9 | BPOL | 114.272 |
QED | 0.571 |
Synth | 1.533 |
Natural Product Likeliness | 0.578 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.849 |
MDCK | 0.0000322 |
BBB | 0.773 |
PPB | 0.943709 |
VDSS | 0.265 |
FU | 0.0451 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.627 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.036 |
CL | 2.688 |
T12 | 0.795 |
hERG | 0.02 |
Ames | 0.006 |
ROA | 0.071 |
SkinSen | 0.453 |
Carcinogencity | 0.122 |
EI | 0.988 |
Respiratory | 0.527 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.584055 |