Chemoinformaics analysis of Gomphrenin II
Molecular Weight | 696.618 | nRot | 10 |
Heavy Atom Molecular Weight | 664.362 | nRig | 35 |
Exact Molecular Weight | 696.18 | nRing | 5 |
Solubility: LogS | -1.209 | nHRing | 3 |
Solubility: LogP | -0.311 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 90.6774 |
nHD | 8 | BPOL | 43.9306 |
QED | 0.086 |
Synth | 5.514 |
Natural Product Likeliness | 1.58 |
NR-PPAR-gamma | 0.704 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.995 |
HIA | 0.919 |
CACO-2 | -6.841 |
MDCK | 0.0000207 |
BBB | 0.122 |
PPB | 0.857619 |
VDSS | 0.439 |
FU | 0.153683 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.001 |
CL | 1.618 |
T12 | 0.923 |
hERG | 0.03 |
Ames | 0.009 |
ROA | 0.05 |
SkinSen | 0.737 |
Carcinogencity | 0.445 |
EI | 0.006 |
Respiratory | 0.687 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.792522 |