Chemoinformaics analysis of Gedunin
Molecular Weight | 482.573 | nRot | 2 |
Heavy Atom Molecular Weight | 448.301 | nRig | 31 |
Exact Molecular Weight | 482.23 | nRing | 6 |
Solubility: LogS | -4.966 | nHRing | 3 |
Solubility: LogP | 3.677 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 75.045 |
nHD | 0 | BPOL | 43.657 |
QED | 0.45 |
Synth | 5.569 |
Natural Product Likeliness | 3.339 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.164 |
MDCK | 0.0000158 |
BBB | 0.594 |
PPB | 0.917113 |
VDSS | 2.487 |
FU | 0.124137 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.516 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.717 |
CL | 8.676 |
T12 | 0.039 |
hERG | 0.054 |
Ames | 0.022 |
ROA | 0.97 |
SkinSen | 0.073 |
Carcinogencity | 0.346 |
EI | 0.399 |
Respiratory | 0.975 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.841466 |