Chemoinformaics analysis of Nellionol
Molecular Weight | 348.439 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 17 |
Exact Molecular Weight | 348.194 | nRing | 3 |
Solubility: LogS | -3.301 | nHRing | 0 |
Solubility: LogP | 2.402 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 56.0802 |
nHD | 4 | BPOL | 28.9578 |
QED | 0.487 |
Synth | 4.717 |
Natural Product Likeliness | 2.669 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.445 |
HIA | 0.021 |
CACO-2 | -4.825 |
MDCK | 0.0000127 |
BBB | 0.227 |
PPB | 0.699795 |
VDSS | 1.647 |
FU | 0.116703 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.227 |
CL | 10.342 |
T12 | 0.333 |
hERG | 0.01 |
Ames | 0.158 |
ROA | 0.129 |
SkinSen | 0.883 |
Carcinogencity | 0.03 |
EI | 0.106 |
Respiratory | 0.821 |
NR-Aromatase | 0.938 |
Antiviral | No |
Prediction | 0.686456 |