Chemoinformaics analysis of Capparisinine
Molecular Weight | 495.576 | nRot | 2 |
Heavy Atom Molecular Weight | 462.312 | nRig | 33 |
Exact Molecular Weight | 495.237 | nRing | 4 |
Solubility: LogS | -4.23 | nHRing | 2 |
Solubility: LogP | 2.605 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 75.2062 |
nHD | 4 | BPOL | 41.7598 |
QED | 0.505 |
Synth | 4.933 |
Natural Product Likeliness | 1.614 |
NR-PPAR-gamma | 0.864 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.993 |
HIA | 0.499 |
CACO-2 | -5.59 |
MDCK | 0.0000195 |
BBB | 0.112 |
PPB | 0.7003 |
VDSS | 1.9 |
FU | 0.215131 |
CYP1A2-inh | 0.243 |
CYP1A2-sub | 0.537 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.268 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.347 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.2 |
CL | 5.819 |
T12 | 0.732 |
hERG | 0.729 |
Ames | 0.674 |
ROA | 0.921 |
SkinSen | 0.92 |
Carcinogencity | 0.06 |
EI | 0.011 |
Respiratory | 0.9 |
NR-Aromatase | 0.594 |
Antiviral | Yes |
Prediction | 0.842013 |