Chemoinformaics analysis of Vasicine
Molecular Weight | 188.23 | nRot | 0 |
Heavy Atom Molecular Weight | 176.134 | nRig | 16 |
Exact Molecular Weight | 188.095 | nRing | 3 |
Solubility: LogS | -1.273 | nHRing | 2 |
Solubility: LogP | 1.162 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 29.3735 |
nHD | 1 | BPOL | 14.8885 |
QED | 0.664 |
Synth | 3.097 |
Natural Product Likeliness | -0.104 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.017 |
CACO-2 | -4.64 |
MDCK | 0.0000228 |
BBB | 0.992 |
PPB | 0.29124 |
VDSS | 4.736 |
FU | 0.624137 |
CYP1A2-inh | 0.255 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.482 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.245 |
CYP2d6-inh | 0.152 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.191 |
CL | 11.272 |
T12 | 0.873 |
hERG | 0.028 |
Ames | 0.09 |
ROA | 0.846 |
SkinSen | 0.268 |
Carcinogencity | 0.756 |
EI | 0.067 |
Respiratory | 0.336 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.692498 |