Chemoinformaics analysis of THALPHININE
Molecular Weight | 666.771 | nRot | 4 |
Heavy Atom Molecular Weight | 624.435 | nRig | 46 |
Exact Molecular Weight | 666.294 | nRing | 9 |
Solubility: LogS | -5.08 | nHRing | 5 |
Solubility: LogP | 5.888 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 101.751 |
nHD | 0 | BPOL | 59.4427 |
QED | 0.23 |
Synth | 6.175 |
Natural Product Likeliness | 1.779 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.923 |
HIA | 0.007 |
CACO-2 | -5.238 |
MDCK | 0.0000256 |
BBB | 0.123 |
PPB | 0.830953 |
VDSS | 0.699 |
FU | 0.146932 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.979 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.831 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.956 |
CYP3a4-inh | 0.314 |
CYP3a4-sub | 0.963 |
CL | 8.921 |
T12 | 0.093 |
hERG | 0.986 |
Ames | 0.08 |
ROA | 0.378 |
SkinSen | 0.82 |
Carcinogencity | 0.046 |
EI | 0.003 |
Respiratory | 0.571 |
NR-Aromatase | 0.173 |
Antiviral | Yes |
Prediction | 0.941325 |