Chemoinformaics analysis of Precondylocarpine
Molecular Weight | 352.434 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 28 |
Exact Molecular Weight | 352.179 | nRing | 5 |
Solubility: LogS | -6.014 | nHRing | 3 |
Solubility: LogP | 6.93 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.679 |
nHD | 1 | BPOL | 29.531 |
QED | 0.263 |
Synth | 4.889 |
Natural Product Likeliness | 2.275 |
NR-PPAR-gamma | 0.946 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.831 |
MDCK | 0.000016 |
BBB | 0.737 |
PPB | 0.996909 |
VDSS | 1.652 |
FU | 0.00805304 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.381 |
CYP2c19-inh | 0.17 |
CYP2c19-sub | 0.723 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.691 |
CL | 15.741 |
T12 | 0.014 |
hERG | 0.019 |
Ames | 0.012 |
ROA | 0.85 |
SkinSen | 0.118 |
Carcinogencity | 0.03 |
EI | 0.009 |
Respiratory | 0.587 |
NR-Aromatase | 0.751 |
Antiviral | No |
Prediction | 0.594421 |