Chemoinformaics analysis of Nobotanin B
Molecular Weight | 1873.3 | nRot | 11 |
Heavy Atom Molecular Weight | 1816.85 | nRig | 104 |
Exact Molecular Weight | 1872.17 | nRing | 15 |
Solubility: LogS | -2.213 | nHRing | 5 |
Solubility: LogP | 2.885 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 190 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 134 | No. of Aromatic Carbocycles | 10 |
nHetero | 52 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 82 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 52 | No. of Arom Bond | 60 |
nHA | 52 | APOL | 215.984 |
nHD | 29 | BPOL | 87.4276 |
QED | 0.038 |
Synth | 7.467 |
Natural Product Likeliness | 0.789 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.12 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.886 |
MDCK | 0.00000324 |
BBB | 0 |
PPB | 1.02531 |
VDSS | -0.344 |
FU | 5.60843 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.003 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 10.118 |
T12 | 0.99 |
hERG | 0 |
Ames | 0.02 |
ROA | 0 |
SkinSen | 0.976 |
Carcinogencity | 0 |
EI | 0.973 |
Respiratory | 0 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.715188 |