Chemoinformaics analysis of VINCADIOLINE
Molecular Weight | 826.988 | nRot | 7 |
Heavy Atom Molecular Weight | 768.524 | nRig | 48 |
Exact Molecular Weight | 826.415 | nRing | 9 |
Solubility: LogS | -4.048 | nHRing | 6 |
Solubility: LogP | 3.581 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 10 | No. of Arom Bond | 16 |
nHA | 13 | APOL | 127.914 |
nHD | 4 | BPOL | 73.434 |
QED | 0.156 |
Synth | 7.32 |
Natural Product Likeliness | 1.615 |
NR-PPAR-gamma | 0.2 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.971 |
HIA | 0.978 |
CACO-2 | -5.453 |
MDCK | 0.0000151 |
BBB | 0.212 |
PPB | 0.843378 |
VDSS | 1.964 |
FU | 0.175846 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.934 |
CL | 1.966 |
T12 | 0.001 |
hERG | 0.919 |
Ames | 0.057 |
ROA | 0.995 |
SkinSen | 0.004 |
Carcinogencity | 0.323 |
EI | 0.004 |
Respiratory | 0.967 |
NR-Aromatase | 0.347 |
Antiviral | Yes |
Prediction | 0.895586 |