Chemoinformaics analysis of Diosbulbin C
Molecular Weight | 362.378 | nRot | 2 |
Heavy Atom Molecular Weight | 340.202 | nRig | 25 |
Exact Molecular Weight | 362.137 | nRing | 5 |
Solubility: LogS | -2.966 | nHRing | 3 |
Solubility: LogP | 1.228 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | 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 | 6 | APOL | 52.0134 |
nHD | 2 | BPOL | 29.0146 |
QED | 0.774 |
Synth | 6.195 |
Natural Product Likeliness | 2.989 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.017 |
HIA | 0.505 |
CACO-2 | -5.676 |
MDCK | 0.000113044 |
BBB | 0.351 |
PPB | 0.867004 |
VDSS | 0.931 |
FU | 0.109939 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.471 |
CL | 16.222 |
T12 | 0.481 |
hERG | 0.015 |
Ames | 0.013 |
ROA | 0.976 |
SkinSen | 0.129 |
Carcinogencity | 0.896 |
EI | 0.012 |
Respiratory | 0.893 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.536114 |