Chemoinformaics analysis of CITRUSIN-IV
Molecular Weight | 897.94 | nRot | 12 |
Heavy Atom Molecular Weight | 842.5 | nRig | 49 |
Exact Molecular Weight | 897.387 | nRing | 4 |
Solubility: LogS | -3.069 | nHRing | 3 |
Solubility: LogP | -1.443 | No. of Aliphatic Rings | 2 |
Acid Count | 3 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 1 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 55 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 9 | No. of Arom Atom | 9 |
No. of Oxygen atom | 14 | No. of Arom Bond | 10 |
nHA | 11 | APOL | 126.272 |
nHD | 11 | BPOL | 70.9944 |
QED | 0.11 |
Synth | 5.611 |
Natural Product Likeliness | 0.866 |
NR-PPAR-gamma | 0.212 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.919 |
HIA | 1 |
CACO-2 | -7.339 |
MDCK | 0.00000223 |
BBB | 0.001 |
PPB | 0.350146 |
VDSS | 0.433 |
FU | 0.464896 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.016 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0 |
CL | 1.482 |
T12 | 0.926 |
hERG | 0.001 |
Ames | 0.002 |
ROA | 0.642 |
SkinSen | 0.031 |
Carcinogencity | 0.017 |
EI | 0.003 |
Respiratory | 0.003 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.612906 |