Chemoinformaics analysis of Calendol
Molecular Weight | 426.729 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -6.106 | nHRing | 0 |
Solubility: LogP | 7.49 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.389 |
Synth | 4.792 |
Natural Product Likeliness | 3.209 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.955 |
MDCK | 0.00000705 |
BBB | 0.582 |
PPB | 1.00081 |
VDSS | 2.359 |
FU | 0.0195092 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.095 |
CYP2d6-sub | 0.803 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.595 |
CL | 20.494 |
T12 | 0.009 |
hERG | 0.023 |
Ames | 0.011 |
ROA | 0.31 |
SkinSen | 0.465 |
Carcinogencity | 0.013 |
EI | 0.091 |
Respiratory | 0.667 |
NR-Aromatase | 0.347 |
Antiviral | No |
Prediction | 0.714711 |