Chemoinformaics analysis of GRAVEOBIOSIDE-A
Molecular Weight | 580.495 | nRot | 7 |
Heavy Atom Molecular Weight | 552.271 | nRig | 29 |
Exact Molecular Weight | 580.143 | nRing | 5 |
Solubility: LogS | -3.59 | nHRing | 3 |
Solubility: LogP | -0.301 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 74.1202 |
nHD | 9 | BPOL | 37.6378 |
QED | 0.14 |
Synth | 4.724 |
Natural Product Likeliness | 2.28 |
NR-PPAR-gamma | 0.943 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.959 |
HIA | 0.982 |
CACO-2 | -6.327 |
MDCK | 0.0000317 |
BBB | 0.121 |
PPB | 0.826051 |
VDSS | 0.676 |
FU | 0.141226 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.051 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.019 |
CL | 2.155 |
T12 | 0.579 |
hERG | 0.057 |
Ames | 0.614 |
ROA | 0.02 |
SkinSen | 0.147 |
Carcinogencity | 0.517 |
EI | 0.008 |
Respiratory | 0.026 |
NR-Aromatase | 0.954 |
Antiviral | Yes |
Prediction | 0.790515 |