Chemoinformaics analysis of Castalin
Molecular Weight | 632.439 | nRot | 1 |
Heavy Atom Molecular Weight | 612.279 | nRig | 37 |
Exact Molecular Weight | 632.065 | nRing | 7 |
Solubility: LogS | -2.734 | nHRing | 4 |
Solubility: LogP | -0.355 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 72.8619 |
nHD | 12 | BPOL | 27.8761 |
QED | 0.09 |
Synth | 6.615 |
Natural Product Likeliness | 1.528 |
NR-PPAR-gamma | 0.027 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0.012 |
HIA | 0.999 |
CACO-2 | -6.846 |
MDCK | 0.00000431 |
BBB | 0.002 |
PPB | 0.862402 |
VDSS | 0.649 |
FU | 0.22635 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.004 |
CL | 3.806 |
T12 | 0.879 |
hERG | 0.011 |
Ames | 0.082 |
ROA | 0 |
SkinSen | 0.777 |
Carcinogencity | 0.004 |
EI | 0.661 |
Respiratory | 0.002 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.729879 |