Chemoinformaics analysis of GERMACR-1(10)-ENE-5,8-DIONE
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 236.178 | nRing | 1 |
Solubility: LogS | -3.101 | nHRing | 0 |
Solubility: LogP | 3.214 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 0 | BPOL | 25.813 |
QED | 0.601 |
Synth | 4.027 |
Natural Product Likeliness | 1.518 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.879 |
Pgp-sub | 0.007 |
HIA | 0.014 |
CACO-2 | -4.579 |
MDCK | 0.0000181 |
BBB | 0.938 |
PPB | 0.888505 |
VDSS | 0.567 |
FU | 0.122637 |
CYP1A2-inh | 0.263 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.552 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.306 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.469 |
CL | 13.383 |
T12 | 0.852 |
hERG | 0.008 |
Ames | 0.2 |
ROA | 0.459 |
SkinSen | 0.904 |
Carcinogencity | 0.707 |
EI | 0.904 |
Respiratory | 0.961 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.850732 |