Chemoinformaics analysis of Brownioside
Molecular Weight | 883.038 | nRot | 11 |
Heavy Atom Molecular Weight | 812.478 | nRig | 44 |
Exact Molecular Weight | 882.461 | nRing | 8 |
Solubility: LogS | -3.577 | nHRing | 4 |
Solubility: LogP | 1.8 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 45 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 135.46 |
nHD | 8 | BPOL | 84.1125 |
QED | 0.108 |
Synth | 6.61 |
Natural Product Likeliness | 2.696 |
NR-PPAR-gamma | 0.636 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.192 |
Pgp-sub | 0.922 |
HIA | 0.971 |
CACO-2 | -6.136 |
MDCK | 0.0000571 |
BBB | 0.175 |
PPB | 0.507263 |
VDSS | 0.365 |
FU | 0.122699 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.598 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.194 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.027 |
CL | 0.931 |
T12 | 0.827 |
hERG | 0.242 |
Ames | 0.164 |
ROA | 0.021 |
SkinSen | 0.704 |
Carcinogencity | 0.475 |
EI | 0.007 |
Respiratory | 0.963 |
NR-Aromatase | 0.627 |
Antiviral | Yes |
Prediction | 0.855766 |