Chemoinformaics analysis of VICOLIDE C
Molecular Weight | 440.489 | nRot | 4 |
Heavy Atom Molecular Weight | 408.233 | nRig | 20 |
Exact Molecular Weight | 440.205 | nRing | 3 |
Solubility: LogS | -3.11 | nHRing | 2 |
Solubility: LogP | 1.37 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 65.2954 |
nHD | 2 | BPOL | 41.6506 |
QED | 0.283 |
Synth | 5.462 |
Natural Product Likeliness | 2.804 |
NR-PPAR-gamma | 0.153 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.003 |
HIA | 0.941 |
CACO-2 | -5.091 |
MDCK | 0.0000927 |
BBB | 0.207 |
PPB | 0.314567 |
VDSS | 0.644 |
FU | 0.577782 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.102 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.222 |
CL | 9.642 |
T12 | 0.163 |
hERG | 0.048 |
Ames | 0.02 |
ROA | 0.95 |
SkinSen | 0.1 |
Carcinogencity | 0.056 |
EI | 0.007 |
Respiratory | 0.938 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.82936 |