Chemoinformaics analysis of CITRUSIN-II
Molecular Weight | 712.808 | nRot | 4 |
Heavy Atom Molecular Weight | 668.456 | nRig | 52 |
Exact Molecular Weight | 712.333 | nRing | 6 |
Solubility: LogS | -3.87 | nHRing | 4 |
Solubility: LogP | 1.041 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 8 | No. of Arom Atom | 15 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 105.543 |
nHD | 6 | BPOL | 57.0571 |
QED | 0.212 |
Synth | 4.916 |
Natural Product Likeliness | 0.651 |
NR-PPAR-gamma | 0.088 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.754 |
HIA | 0.993 |
CACO-2 | -6.049 |
MDCK | 0.00000503 |
BBB | 0.016 |
PPB | 0.780168 |
VDSS | 0.329 |
FU | 0.285208 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.4 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.671 |
CYP3a4-sub | 0.022 |
CL | 1.964 |
T12 | 0.73 |
hERG | 0.037 |
Ames | 0.006 |
ROA | 0.987 |
SkinSen | 0.078 |
Carcinogencity | 0.006 |
EI | 0.003 |
Respiratory | 0.012 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.87949 |