Chemoinformaics analysis of (?)-Vincapusine
Molecular Weight | 368.433 | nRot | 2 |
Heavy Atom Molecular Weight | 344.241 | nRig | 26 |
Exact Molecular Weight | 368.174 | nRing | 6 |
Solubility: LogS | -2.811 | nHRing | 5 |
Solubility: LogP | 2.883 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 56.481 |
nHD | 1 | BPOL | 31.837 |
QED | 0.821 |
Synth | 5.361 |
Natural Product Likeliness | 1.178 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.983 |
HIA | 0.01 |
CACO-2 | -5.165 |
MDCK | 0.0000178 |
BBB | 0.981 |
PPB | 0.852583 |
VDSS | 2.985 |
FU | 0.118684 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.649 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.266 |
CYP2d6-inh | 0.231 |
CYP2d6-sub | 0.748 |
CYP3a4-inh | 0.669 |
CYP3a4-sub | 0.921 |
CL | 13.812 |
T12 | 0.16 |
hERG | 0.038 |
Ames | 0.757 |
ROA | 0.694 |
SkinSen | 0.033 |
Carcinogencity | 0.971 |
EI | 0.01 |
Respiratory | 0.506 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.616968 |