Chemoinformaics analysis of (+)-mopanol
Molecular Weight | 302.282 | nRot | 0 |
Heavy Atom Molecular Weight | 288.17 | nRig | 21 |
Exact Molecular Weight | 302.079 | nRing | 4 |
Solubility: LogS | -3.388 | nHRing | 2 |
Solubility: LogP | 1.055 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 40.8671 |
nHD | 4 | BPOL | 17.5169 |
QED | 0.554 |
Synth | 3.889 |
Natural Product Likeliness | 2.284 |
NR-PPAR-gamma | 0.614 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.013 |
HIA | 0.487 |
CACO-2 | -6.023 |
MDCK | 0.0000043 |
BBB | 0.021 |
PPB | 0.935735 |
VDSS | 0.576 |
FU | 0.0756158 |
CYP1A2-inh | 0.213 |
CYP1A2-sub | 0.242 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.333 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.378 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.193 |
CL | 4.184 |
T12 | 0.856 |
hERG | 0.036 |
Ames | 0.712 |
ROA | 0.426 |
SkinSen | 0.947 |
Carcinogencity | 0.549 |
EI | 0.663 |
Respiratory | 0.091 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.832797 |