Chemoinformaics analysis of Nobotanin D
Molecular Weight | 786.56 | nRot | 5 |
Heavy Atom Molecular Weight | 760.352 | nRig | 41 |
Exact Molecular Weight | 786.092 | nRing | 6 |
Solubility: LogS | -2.945 | nHRing | 2 |
Solubility: LogP | 1.452 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 22 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 91.7606 |
nHD | 13 | BPOL | 38.2354 |
QED | 0.075 |
Synth | 5.359 |
Natural Product Likeliness | 1.173 |
NR-PPAR-gamma | 0.455 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.272 |
Pgp-sub | 0 |
HIA | 0.999 |
CACO-2 | -7.058 |
MDCK | 0.00000721 |
BBB | 0.001 |
PPB | 0.874389 |
VDSS | 0.426 |
FU | 0.315887 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.019 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.003 |
CL | 10.603 |
T12 | 0.974 |
hERG | 0.046 |
Ames | 0.085 |
ROA | 0 |
SkinSen | 0.952 |
Carcinogencity | 0.012 |
EI | 0.929 |
Respiratory | 0.001 |
NR-Aromatase | 0.402 |
Antiviral | Yes |
Prediction | 0.766789 |