Chemoinformaics analysis of Calamansanin
Molecular Weight | 1238.84 | nRot | 8 |
Heavy Atom Molecular Weight | 1204.57 | nRig | 70 |
Exact Molecular Weight | 1238.09 | nRing | 11 |
Solubility: LogS | -6.964 | nHRing | 4 |
Solubility: LogP | 1.69 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 9 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 89 | No. of Aromatic Carbocycles | 7 |
nHetero | 34 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 55 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 46 |
No. of Oxygen atom | 34 | No. of Arom Bond | 49 |
nHA | 34 | APOL | 141.789 |
nHD | 19 | BPOL | 54.073 |
QED | 0.019 |
Synth | 6.879 |
Natural Product Likeliness | 1.002 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -6.984 |
MDCK | 0.00000264 |
BBB | 0 |
PPB | 0.797793 |
VDSS | 0.14 |
FU | 1.59707 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.009 |
CYP2c9-inh | 0.202 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 1.822 |
T12 | 0.95 |
hERG | 0.011 |
Ames | 0.052 |
ROA | 0 |
SkinSen | 0.955 |
Carcinogencity | 0.003 |
EI | 0.943 |
Respiratory | 0 |
NR-Aromatase | 0.23 |
Antiviral | Yes |
Prediction | 0.721898 |