Chemoinformaics analysis of NOTOGINSENOSIDE-R2
Molecular Weight | 770.998 | nRot | 9 |
Heavy Atom Molecular Weight | 700.438 | nRig | 33 |
Exact Molecular Weight | 770.482 | nRing | 6 |
Solubility: LogS | -3.368 | nHRing | 2 |
Solubility: LogP | 2.661 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 125.572 |
nHD | 9 | BPOL | 77.1685 |
QED | 0.121 |
Synth | 5.978 |
Natural Product Likeliness | 2.986 |
NR-PPAR-gamma | 0.126 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.021 |
HIA | 0.984 |
CACO-2 | -5.339 |
MDCK | 0.0000818 |
BBB | 0.087 |
PPB | 0.785212 |
VDSS | 0.442 |
FU | 0.0853548 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.419 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.038 |
CL | 0.72 |
T12 | 0.034 |
hERG | 0.039 |
Ames | 0.072 |
ROA | 0.383 |
SkinSen | 0.013 |
Carcinogencity | 0.007 |
EI | 0.002 |
Respiratory | 0.275 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.842757 |