Chemoinformaics analysis of Gomphrenin III
Molecular Weight | 726.644 | nRot | 12 |
Heavy Atom Molecular Weight | 692.372 | nRig | 33 |
Exact Molecular Weight | 726.191 | nRing | 5 |
Solubility: LogS | -3.492 | nHRing | 3 |
Solubility: LogP | 0.834 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 94.483 |
nHD | 8 | BPOL | 47.375 |
QED | 0.068 |
Synth | 4.995 |
Natural Product Likeliness | 1.122 |
NR-PPAR-gamma | 0.235 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.993 |
HIA | 0.933 |
CACO-2 | -6.798 |
MDCK | 0.0000106 |
BBB | 0.074 |
PPB | 0.944945 |
VDSS | 0.486 |
FU | 0.0774303 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.002 |
CL | 1.362 |
T12 | 0.949 |
hERG | 0.07 |
Ames | 0.004 |
ROA | 0.005 |
SkinSen | 0.072 |
Carcinogencity | 0.036 |
EI | 0.007 |
Respiratory | 0.161 |
NR-Aromatase | 0.227 |
Antiviral | Yes |
Prediction | 0.820807 |