Chemoinformaics analysis of Gomisin D
Molecular Weight | 530.57 | nRot | 3 |
Heavy Atom Molecular Weight | 496.298 | nRig | 30 |
Exact Molecular Weight | 530.215 | nRing | 5 |
Solubility: LogS | -4.297 | nHRing | 2 |
Solubility: LogP | 3.117 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 77.451 |
nHD | 2 | BPOL | 47.129 |
QED | 0.571 |
Synth | 5.747 |
Natural Product Likeliness | 2.065 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.839 |
MDCK | 0.0000217 |
BBB | 0.067 |
PPB | 0.849164 |
VDSS | 0.885 |
FU | 0.0383968 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.718 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.907 |
CL | 5.262 |
T12 | 0.071 |
hERG | 0.156 |
Ames | 0.098 |
ROA | 0.078 |
SkinSen | 0.032 |
Carcinogencity | 0.309 |
EI | 0.118 |
Respiratory | 0.035 |
NR-Aromatase | 0.619 |
Antiviral | Yes |
Prediction | 0.921594 |