Chemoinformaics analysis of GYMNEMIC-ACID-IV
Molecular Weight | 847.052 | nRot | 9 |
Heavy Atom Molecular Weight | 776.492 | nRig | 37 |
Exact Molecular Weight | 846.477 | nRing | 6 |
Solubility: LogS | -3.88 | nHRing | 1 |
Solubility: LogP | 3.366 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 134.724 |
nHD | 7 | BPOL | 79.7725 |
QED | 0.075 |
Synth | 6.159 |
Natural Product Likeliness | 2.833 |
NR-PPAR-gamma | 0.954 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.516 |
Pgp-sub | 0.283 |
HIA | 0.932 |
CACO-2 | -5.489 |
MDCK | 0.0000327 |
BBB | 0.237 |
PPB | 0.85485 |
VDSS | 0.787 |
FU | 0.046035 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.082 |
CL | 1.279 |
T12 | 0.07 |
hERG | 0.003 |
Ames | 0.024 |
ROA | 0.1 |
SkinSen | 0.005 |
Carcinogencity | 0.015 |
EI | 0.004 |
Respiratory | 0.573 |
NR-Aromatase | 0.845 |
Antiviral | Yes |
Prediction | 0.723758 |