Chemoinformaics analysis of Ceposide-D
Molecular Weight | 1179.31 | nRot | 13 |
Heavy Atom Molecular Weight | 1088.59 | nRig | 60 |
Exact Molecular Weight | 1178.57 | nRing | 11 |
Solubility: LogS | -1.003 | nHRing | 7 |
Solubility: LogP | -1.279 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 172 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 82 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 56 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 174.383 |
nHD | 14 | BPOL | 111.121 |
QED | 0.08 |
Synth | 7.601 |
Natural Product Likeliness | 2.003 |
NR-PPAR-gamma | 0.145 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.182 |
Pgp-sub | 0.069 |
HIA | 1 |
CACO-2 | -6.271 |
MDCK | 0.000829621 |
BBB | 0.126 |
PPB | 0.383295 |
VDSS | -0.546 |
FU | 0.118969 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.004 |
CL | -0.125 |
T12 | 0.019 |
hERG | 0.009 |
Ames | 0.066 |
ROA | 0.976 |
SkinSen | 0 |
Carcinogencity | 0.048 |
EI | 0.001 |
Respiratory | 0.007 |
NR-Aromatase | 0.625 |
Antiviral | Yes |
Prediction | 0.872662 |