Chemoinformaics analysis of GANOLUCIDIC-ACID-C
Molecular Weight | 518.691 | nRot | 7 |
Heavy Atom Molecular Weight | 472.323 | nRig | 23 |
Exact Molecular Weight | 518.324 | nRing | 4 |
Solubility: LogS | -4.373 | nHRing | 0 |
Solubility: LogP | 2.091 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 86.3865 |
nHD | 4 | BPOL | 48.7515 |
QED | 0.401 |
Synth | 5.176 |
Natural Product Likeliness | 3.049 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.489 |
Pgp-sub | 0.039 |
HIA | 0.682 |
CACO-2 | -5.357 |
MDCK | 0.0000155 |
BBB | 0.937 |
PPB | 0.831063 |
VDSS | 0.413 |
FU | 0.115971 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.33 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.171 |
CL | 10.324 |
T12 | 0.649 |
hERG | 0.007 |
Ames | 0.013 |
ROA | 0.139 |
SkinSen | 0.02 |
Carcinogencity | 0.03 |
EI | 0.006 |
Respiratory | 0.695 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.67235 |