Chemoinformaics analysis of Vakognavine[neutral]
Molecular Weight | 619.667 | nRot | 6 |
Heavy Atom Molecular Weight | 582.371 | nRig | 35 |
Exact Molecular Weight | 619.242 | nRing | 9 |
Solubility: LogS | -3.146 | nHRing | 2 |
Solubility: LogP | 1.811 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 90.5713 |
nHD | 0 | BPOL | 50.9807 |
QED | 0.263 |
Synth | 7.486 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.532 |
HIA | 0.036 |
CACO-2 | -5.275 |
MDCK | 0.0000627 |
BBB | 0.165 |
PPB | 0.4183 |
VDSS | 1.493 |
FU | 0.488563 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.181 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.723 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.536 |
CYP3a4-sub | 0.597 |
CL | 5.408 |
T12 | 0.139 |
hERG | 0.023 |
Ames | 0.017 |
ROA | 0.762 |
SkinSen | 0.872 |
Carcinogencity | 0.136 |
EI | 0.032 |
Respiratory | 0.986 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.910235 |