Chemoinformaics analysis of CLEMONTANOSIDE B
Molecular Weight | 1089.28 | nRot | 11 |
Heavy Atom Molecular Weight | 1000.57 | nRig | 51 |
Exact Molecular Weight | 1088.58 | nRing | 9 |
Solubility: LogS | -2.525 | nHRing | 4 |
Solubility: LogP | 1.161 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 164 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 166.502 |
nHD | 13 | BPOL | 103.038 |
QED | 0.067 |
Synth | 6.738 |
Natural Product Likeliness | 2.24 |
NR-PPAR-gamma | 0.759 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.963 |
Pgp-sub | 0.014 |
HIA | 0.997 |
CACO-2 | -5.92 |
MDCK | 0.000263329 |
BBB | 0.094 |
PPB | 0.764983 |
VDSS | -0.062 |
FU | 0.13322 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.006 |
CL | 0.327 |
T12 | 0.011 |
hERG | 0.001 |
Ames | 0.087 |
ROA | 0.267 |
SkinSen | 0 |
Carcinogencity | 0.014 |
EI | 0.001 |
Respiratory | 0.022 |
NR-Aromatase | 0.722 |
Antiviral | Yes |
Prediction | 0.851669 |