Chemoinformaics analysis of HOVENOSIDE I
Molecular Weight | 899.081 | nRot | 8 |
Heavy Atom Molecular Weight | 824.489 | nRig | 47 |
Exact Molecular Weight | 898.493 | nRing | 9 |
Solubility: LogS | -2.475 | nHRing | 5 |
Solubility: LogP | 2.146 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 137 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 46 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 139.797 |
nHD | 9 | BPOL | 88.1253 |
QED | 0.12 |
Synth | 7.882 |
Natural Product Likeliness | 2.609 |
NR-PPAR-gamma | 0.431 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0.052 |
HIA | 0.984 |
CACO-2 | -5.617 |
MDCK | 0.0000813 |
BBB | 0.068 |
PPB | 0.762345 |
VDSS | -0.029 |
FU | 0.10002 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.459 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.033 |
CL | 0.38 |
T12 | 0.016 |
hERG | 0.008 |
Ames | 0.128 |
ROA | 0.903 |
SkinSen | 0.012 |
Carcinogencity | 0.012 |
EI | 0.002 |
Respiratory | 0.239 |
NR-Aromatase | 0.749 |
Antiviral | Yes |
Prediction | 0.859259 |