Chemoinformaics analysis of Vobtusine
Molecular Weight | 718.895 | nRot | 2 |
Heavy Atom Molecular Weight | 668.495 | nRig | 59 |
Exact Molecular Weight | 718.373 | nRing | 13 |
Solubility: LogS | -4.223 | nHRing | 9 |
Solubility: LogP | 3.015 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 9 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 43 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 114.362 |
nHD | 2 | BPOL | 63.6724 |
QED | 0.459 |
Synth | 7.271 |
Natural Product Likeliness | 1.489 |
NR-PPAR-gamma | 0.232 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.879 |
Pgp-sub | 0.739 |
HIA | 0.006 |
CACO-2 | -5.366 |
MDCK | 0.0000299 |
BBB | 0.857 |
PPB | 0.680325 |
VDSS | 3.645 |
FU | 0.373183 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.42 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.454 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.937 |
CL | 5.789 |
T12 | 0.039 |
hERG | 0.985 |
Ames | 0.899 |
ROA | 0.996 |
SkinSen | 0.711 |
Carcinogencity | 0.876 |
EI | 0.006 |
Respiratory | 0.893 |
NR-Aromatase | 0.89 |
Antiviral | Yes |
Prediction | 0.888008 |