Chemoinformaics analysis of Apovincamine
Molecular Weight | 336.435 | nRot | 2 |
Heavy Atom Molecular Weight | 312.243 | nRig | 24 |
Exact Molecular Weight | 336.184 | nRing | 5 |
Solubility: LogS | -4.264 | nHRing | 4 |
Solubility: LogP | 4.016 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 54.877 |
nHD | 0 | BPOL | 30.101 |
QED | 0.783 |
Synth | 3.643 |
Natural Product Likeliness | 0.803 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.652 |
Pgp-sub | 0.075 |
HIA | 0.006 |
CACO-2 | -4.937 |
MDCK | 0.0000305 |
BBB | 0.986 |
PPB | 0.896478 |
VDSS | 1.836 |
FU | 0.0668976 |
CYP1A2-inh | 0.444 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.318 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.292 |
CYP2d6-inh | 0.972 |
CYP2d6-sub | 0.807 |
CYP3a4-inh | 0.933 |
CYP3a4-sub | 0.915 |
CL | 6.712 |
T12 | 0.121 |
hERG | 0.716 |
Ames | 0.6 |
ROA | 0.339 |
SkinSen | 0.331 |
Carcinogencity | 0.842 |
EI | 0.012 |
Respiratory | 0.656 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.717847 |