Chemoinformaics analysis of Betulin caffeate
Molecular Weight | 604.872 | nRot | 5 |
Heavy Atom Molecular Weight | 548.424 | nRig | 34 |
Exact Molecular Weight | 604.413 | nRing | 6 |
Solubility: LogS | -5.16 | nHRing | 0 |
Solubility: LogP | 7.333 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 106.48 |
nHD | 3 | BPOL | 58.7836 |
QED | 0.135 |
Synth | 4.982 |
Natural Product Likeliness | 2.761 |
NR-PPAR-gamma | 0.784 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.218 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -5.278 |
MDCK | 0.0000251 |
BBB | 0.086 |
PPB | 1.0039 |
VDSS | 1.036 |
FU | 0.0248434 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.663 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.389 |
CYP3a4-sub | 0.468 |
CL | 4.163 |
T12 | 0.244 |
hERG | 0.311 |
Ames | 0.004 |
ROA | 0.03 |
SkinSen | 0.959 |
Carcinogencity | 0.007 |
EI | 0.431 |
Respiratory | 0.87 |
NR-Aromatase | 0.363 |
Antiviral | Yes |
Prediction | 0.832368 |