Chemoinformaics analysis of Minocycline
Molecular Weight | 457.483 | nRot | 3 |
Heavy Atom Molecular Weight | 430.267 | nRig | 26 |
Exact Molecular Weight | 457.185 | nRing | 4 |
Solubility: LogS | -2.249 | nHRing | 0 |
Solubility: LogP | 0.656 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 65.3274 |
nHD | 5 | BPOL | 32.5406 |
QED | 0.481 |
Synth | 4.528 |
Natural Product Likeliness | 1.036 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.996 |
HIA | 0.023 |
CACO-2 | -6.25 |
MDCK | 0.0000213 |
BBB | 0.045 |
PPB | 0.684431 |
VDSS | 1.669 |
FU | 0.350521 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.185 |
CYP3a4-sub | 0.733 |
CL | 3.927 |
T12 | 0.045 |
hERG | 0.028 |
Ames | 0.007 |
ROA | 0.962 |
SkinSen | 0.048 |
Carcinogencity | 0.219 |
EI | 0.011 |
Respiratory | 0.833 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.804336 |