Chemoinformaics analysis of CITRUSIN-B
Molecular Weight | 568.572 | nRot | 13 |
Heavy Atom Molecular Weight | 532.284 | nRig | 19 |
Exact Molecular Weight | 568.216 | nRing | 3 |
Solubility: LogS | -2.025 | nHRing | 1 |
Solubility: LogP | -0.581 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 79.5205 |
nHD | 7 | BPOL | 46.5315 |
QED | 0.161 |
Synth | 4.344 |
Natural Product Likeliness | 1.708 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.974 |
HIA | 0.866 |
CACO-2 | -5.935 |
MDCK | 0.0000871 |
BBB | 0.547 |
PPB | 0.324518 |
VDSS | 0.357 |
FU | 0.292349 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.256 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.073 |
CL | 2.417 |
T12 | 0.637 |
hERG | 0.143 |
Ames | 0.08 |
ROA | 0.045 |
SkinSen | 0.066 |
Carcinogencity | 0.057 |
EI | 0.006 |
Respiratory | 0.004 |
NR-Aromatase | 0.635 |
Antiviral | Yes |
Prediction | 0.947665 |