Chemoinformaics analysis of Nilgherron A
Molecular Weight | 644.849 | nRot | 2 |
Heavy Atom Molecular Weight | 592.433 | nRig | 37 |
Exact Molecular Weight | 644.371 | nRing | 7 |
Solubility: LogS | -3.286 | nHRing | 1 |
Solubility: LogP | 7.26 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 107.087 |
nHD | 4 | BPOL | 56.5068 |
QED | 0.166 |
Synth | 5.963 |
Natural Product Likeliness | 1.831 |
NR-PPAR-gamma | 0.793 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.373 |
HIA | 0.398 |
CACO-2 | -5.461 |
MDCK | 0.0000159 |
BBB | 0.208 |
PPB | 0.972427 |
VDSS | 1.938 |
FU | 0.0466049 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0.181 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.463 |
CL | 3.576 |
T12 | 0.235 |
hERG | 0.093 |
Ames | 0.067 |
ROA | 0.994 |
SkinSen | 0.599 |
Carcinogencity | 0.642 |
EI | 0.099 |
Respiratory | 0.898 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.877484 |