Chemoinformaics analysis of eremophilane
Molecular Weight | 208.389 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 208.219 | nRing | 2 |
Solubility: LogS | -6.047 | nHRing | 0 |
Solubility: LogP | 5.558 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 43.7202 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.576 |
Synth | 3.706 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.557 |
MDCK | 0.0000117 |
BBB | 0.656 |
PPB | 0.97663 |
VDSS | 2.276 |
FU | 0.0205137 |
CYP1A2-inh | 0.202 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.309 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.684 |
CYP3a4-inh | 0.36 |
CYP3a4-sub | 0.395 |
CL | 14.662 |
T12 | 0.086 |
hERG | 0.018 |
Ames | 0.01 |
ROA | 0.018 |
SkinSen | 0.792 |
Carcinogencity | 0.034 |
EI | 0.965 |
Respiratory | 0.418 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.833177 |