Chemoinformaics analysis of CITRUSIN-III
Molecular Weight | 727.86 | nRot | 7 |
Heavy Atom Molecular Weight | 674.436 | nRig | 42 |
Exact Molecular Weight | 727.391 | nRing | 4 |
Solubility: LogS | -3.586 | nHRing | 3 |
Solubility: LogP | 1.23 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 53 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 110.378 |
nHD | 7 | BPOL | 65.516 |
QED | 0.184 |
Synth | 5.121 |
Natural Product Likeliness | 0.988 |
NR-PPAR-gamma | 0.592 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.858 |
Pgp-sub | 0.448 |
HIA | 0.973 |
CACO-2 | -6.678 |
MDCK | 0.0000106 |
BBB | 0.016 |
PPB | 0.343079 |
VDSS | 0.321 |
FU | 0.531826 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.705 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.447 |
CYP3a4-sub | 0.031 |
CL | 2.141 |
T12 | 0.756 |
hERG | 0.007 |
Ames | 0.004 |
ROA | 0.972 |
SkinSen | 0.055 |
Carcinogencity | 0.006 |
EI | 0.003 |
Respiratory | 0.005 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.871116 |