Chemoinformaics analysis of Citrusinine
Molecular Weight | 301.298 | nRot | 2 |
Heavy Atom Molecular Weight | 286.178 | nRig | 17 |
Exact Molecular Weight | 301.095 | nRing | 3 |
Solubility: LogS | -3.843 | nHRing | 1 |
Solubility: LogP | 2.271 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 41.8319 |
nHD | 2 | BPOL | 21.0981 |
QED | 0.709 |
Synth | 2.562 |
Natural Product Likeliness | 1.375 |
NR-PPAR-gamma | 0.761 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.015 |
HIA | 0.071 |
CACO-2 | -4.904 |
MDCK | 0.0000157 |
BBB | 0.071 |
PPB | 0.921526 |
VDSS | 0.703 |
FU | 0.0748164 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.24 |
CYP2c19-sub | 0.476 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.418 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.401 |
CYP3a4-sub | 0.222 |
CL | 5.237 |
T12 | 0.493 |
hERG | 0.016 |
Ames | 0.779 |
ROA | 0.443 |
SkinSen | 0.424 |
Carcinogencity | 0.815 |
EI | 0.938 |
Respiratory | 0.566 |
NR-Aromatase | 0.468 |
Antiviral | Yes |
Prediction | 0.604095 |