Chemoinformaics analysis of CALYCIN
Molecular Weight | 306.273 | nRot | 1 |
Heavy Atom Molecular Weight | 296.193 | nRig | 25 |
Exact Molecular Weight | 306.053 | nRing | 4 |
Solubility: LogS | -4.667 | nHRing | 2 |
Solubility: LogP | 3.084 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 40.7379 |
nHD | 1 | BPOL | 15.2401 |
QED | 0.35 |
Synth | 3.034 |
Natural Product Likeliness | 0.597 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.094 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.802 |
MDCK | 0.0000283 |
BBB | 0.423 |
PPB | 0.949728 |
VDSS | 0.157 |
FU | 0.0331482 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.822 |
CYP2c19-sub | 0.287 |
CYP2c9-inh | 0.846 |
CYP2c9-sub | 0.444 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.564 |
CYP3a4-sub | 0.318 |
CL | 6.226 |
T12 | 0.127 |
hERG | 0.002 |
Ames | 0.015 |
ROA | 0.748 |
SkinSen | 0.333 |
Carcinogencity | 0.127 |
EI | 0.129 |
Respiratory | 0.335 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.796997 |