Chemoinformaics analysis of Globulol
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.051 | nHRing | 0 |
Solubility: LogP | 3.979 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.665 |
Synth | 4.218 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.609 |
MDCK | 0.0000315 |
BBB | 0.88 |
PPB | 0.934419 |
VDSS | 1.179 |
FU | 0.0663845 |
CYP1A2-inh | 0.195 |
CYP1A2-sub | 0.616 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.25 |
CYP2c9-sub | 0.485 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.567 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.425 |
CL | 18.537 |
T12 | 0.083 |
hERG | 0.029 |
Ames | 0.008 |
ROA | 0.436 |
SkinSen | 0.057 |
Carcinogencity | 0.029 |
EI | 0.018 |
Respiratory | 0.926 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.876158 |