Chemoinformaics analysis of Volubiloside C
Molecular Weight | 1211.4 | nRot | 17 |
Heavy Atom Molecular Weight | 1112.61 | nRig | 6 |
Exact Molecular Weight | 1210.63 | nRing | 9 |
Solubility: LogS | -5.589 | nHRing | 5 |
Solubility: LogP | 6.539 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 182 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 98 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 58 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 183.058 |
nHD | 16 | BPOL | 115.674 |
QED | 0.477 |
Synth | 2.327 |
Natural Product Likeliness | 0.58 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.861 |
MDCK | 0.0000249 |
BBB | 0.042 |
PPB | 0.990062 |
VDSS | 1.34 |
FU | 0.00896858 |
CYP1A2-inh | 0.39 |
CYP1A2-sub | 0.592 |
CYP2c19-inh | 0.231 |
CYP2c19-sub | 0.251 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.555 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.045 |
CL | 2.723 |
T12 | 0.621 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.054 |
SkinSen | 0.437 |
Carcinogencity | 0.056 |
EI | 0.084 |
Respiratory | 0.459 |
NR-Aromatase | 0.348 |
Antiviral | Yes |
Prediction | 0.875236 |