Chemoinformaics analysis of Betulone
Molecular Weight | 440.712 | nRot | 2 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -5.596 | nHRing | 0 |
Solubility: LogP | 5.437 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.461 |
Synth | 4.74 |
Natural Product Likeliness | 3.265 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.248 |
MDCK | 0.0000129 |
BBB | 0.011 |
PPB | 0.897394 |
VDSS | 1.015 |
FU | 0.0184142 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.651 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.96 |
CYP2c9-inh | 0.195 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.8 |
CYP3a4-sub | 0.473 |
CL | 5.087 |
T12 | 0.354 |
hERG | 0.015 |
Ames | 0.001 |
ROA | 0.024 |
SkinSen | 0.126 |
Carcinogencity | 0.011 |
EI | 0.499 |
Respiratory | 0.937 |
NR-Aromatase | 0.048 |
Antiviral | No |
Prediction | 0.863992 |