Chemoinformaics analysis of Torvoside Q
Molecular Weight | 905.085 | nRot | 11 |
Heavy Atom Molecular Weight | 828.477 | nRig | 42 |
Exact Molecular Weight | 904.503 | nRing | 8 |
Solubility: LogS | -2.432 | nHRing | 4 |
Solubility: LogP | -0.398 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 140.262 |
nHD | 11 | BPOL | 88.3957 |
QED | 0.114 |
Synth | 6.427 |
Natural Product Likeliness | 2.284 |
NR-PPAR-gamma | 0.051 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.069 |
Pgp-sub | 0.082 |
HIA | 0.997 |
CACO-2 | -5.861 |
MDCK | 0.000231165 |
BBB | 0.059 |
PPB | 0.393245 |
VDSS | -0.032 |
FU | 0.10119 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.099 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.022 |
CL | 0.577 |
T12 | 0.046 |
hERG | 0.069 |
Ames | 0.075 |
ROA | 0.888 |
SkinSen | 0.007 |
Carcinogencity | 0.022 |
EI | 0.002 |
Respiratory | 0.055 |
NR-Aromatase | 0.172 |
Antiviral | Yes |
Prediction | 0.844315 |