Chemoinformaics analysis of CITRUSININE-II
Molecular Weight | 287.271 | nRot | 1 |
Heavy Atom Molecular Weight | 274.167 | nRig | 17 |
Exact Molecular Weight | 287.079 | nRing | 3 |
Solubility: LogS | -4.063 | nHRing | 1 |
Solubility: LogP | 1.831 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 38.8283 |
nHD | 3 | BPOL | 17.3557 |
QED | 0.594 |
Synth | 2.681 |
Natural Product Likeliness | 1.503 |
NR-PPAR-gamma | 0.789 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.013 |
HIA | 0.052 |
CACO-2 | -5.004 |
MDCK | 0.0000081 |
BBB | 0.024 |
PPB | 0.947727 |
VDSS | 0.578 |
FU | 0.0609149 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.6 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.534 |
CYP2d6-sub | 0.308 |
CYP3a4-inh | 0.345 |
CYP3a4-sub | 0.131 |
CL | 3.618 |
T12 | 0.64 |
hERG | 0.012 |
Ames | 0.795 |
ROA | 0.281 |
SkinSen | 0.753 |
Carcinogencity | 0.777 |
EI | 0.948 |
Respiratory | 0.337 |
NR-Aromatase | 0.189 |
Antiviral | Yes |
Prediction | 0.667646 |