Chemoinformaics analysis of Vinleurosine
Molecular Weight | 808.973 | nRot | 7 |
Heavy Atom Molecular Weight | 752.525 | nRig | 50 |
Exact Molecular Weight | 808.405 | nRing | 10 |
Solubility: LogS | -4.363 | nHRing | 7 |
Solubility: LogP | 4.117 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 46 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 125.778 |
nHD | 2 | BPOL | 73.1636 |
QED | 0.154 |
Synth | 7.301 |
Natural Product Likeliness | 1.661 |
NR-PPAR-gamma | 0.353 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.733 |
HIA | 0.867 |
CACO-2 | -5.341 |
MDCK | 0.0000295 |
BBB | 0.456 |
PPB | 0.878875 |
VDSS | 3.335 |
FU | 0.112697 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.227 |
CYP2d6-inh | 0.906 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.94 |
CYP3a4-sub | 0.94 |
CL | 2.983 |
T12 | 0.001 |
hERG | 0.946 |
Ames | 0.063 |
ROA | 0.998 |
SkinSen | 0.005 |
Carcinogencity | 0.887 |
EI | 0.005 |
Respiratory | 0.97 |
NR-Aromatase | 0.399 |
Antiviral | Yes |
Prediction | 0.884801 |