Chemoinformaics analysis of gamma-Cuparenol
Molecular Weight | 218.34 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.724 | nHRing | 0 |
Solubility: LogP | 4.121 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.5214 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.803 |
Synth | 2.861 |
Natural Product Likeliness | 1.656 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.138 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.396 |
MDCK | 0.0000149 |
BBB | 0.58 |
PPB | 0.945995 |
VDSS | 2.731 |
FU | 0.105782 |
CYP1A2-inh | 0.29 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.433 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.236 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.121 |
CYP2d6-sub | 0.828 |
CYP3a4-inh | 0.36 |
CYP3a4-sub | 0.616 |
CL | 7.268 |
T12 | 0.182 |
hERG | 0.112 |
Ames | 0.041 |
ROA | 0.054 |
SkinSen | 0.66 |
Carcinogencity | 0.063 |
EI | 0.966 |
Respiratory | 0.448 |
NR-Aromatase | 0.387 |
Antiviral | Yes |
Prediction | 0.833931 |