Chemoinformaics analysis of Carpaine
Molecular Weight | 478.718 | nRot | 0 |
Heavy Atom Molecular Weight | 428.318 | nRig | 34 |
Exact Molecular Weight | 478.377 | nRing | 6 |
Solubility: LogS | -4.424 | nHRing | 6 |
Solubility: LogP | 4.478 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 85.5077 |
nHD | 2 | BPOL | 56.5084 |
QED | 0.444 |
Synth | 5.842 |
Natural Product Likeliness | 0.89 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.366 |
Pgp-sub | 0.939 |
HIA | 0.538 |
CACO-2 | -4.985 |
MDCK | 0.0000462 |
BBB | 0.01 |
PPB | 0.715164 |
VDSS | 0.728 |
FU | 0.0863599 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.985 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.87 |
CYP3a4-sub | 0.431 |
CL | 2.198 |
T12 | 0.126 |
hERG | 0.844 |
Ames | 0.012 |
ROA | 0.045 |
SkinSen | 0.877 |
Carcinogencity | 0.035 |
EI | 0.005 |
Respiratory | 0.941 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.696211 |