Chemoinformaics analysis of Nobotanins H
Molecular Weight | 2025.49 | nRot | 14 |
Heavy Atom Molecular Weight | 1956.95 | nRig | 109 |
Exact Molecular Weight | 2024.26 | nRing | 16 |
Solubility: LogS | -2.615 | nHRing | 4 |
Solubility: LogP | 2.406 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 9 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 213 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 145 | No. of Aromatic Carbocycles | 9 |
nHetero | 54 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 91 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 54 |
No. of Oxygen atom | 54 | No. of Arom Bond | 54 |
nHA | 53 | APOL | 240.62 |
nHD | 32 | BPOL | 96.8621 |
QED | 0.034 |
Synth | 8.342 |
Natural Product Likeliness | 0.83 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.673 |
MDCK | 0.000000294 |
BBB | 0 |
PPB | 0.959057 |
VDSS | -0.412 |
FU | 3.97548 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.002 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 1.58 |
T12 | 0.979 |
hERG | 0 |
Ames | 0.018 |
ROA | 0 |
SkinSen | 0.949 |
Carcinogencity | 0.001 |
EI | 0.936 |
Respiratory | 0 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.731369 |