Chemoinformaics analysis of CATALPOL
Molecular Weight | 362.331 | nRot | 4 |
Heavy Atom Molecular Weight | 340.155 | nRig | 18 |
Exact Molecular Weight | 362.121 | nRing | 4 |
Solubility: LogS | -0.219 | nHRing | 3 |
Solubility: LogP | -2.493 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 47.7394 |
nHD | 6 | BPOL | 29.0146 |
QED | 0.276 |
Synth | 5.091 |
Natural Product Likeliness | 3.318 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.737 |
HIA | 0.945 |
CACO-2 | -5.96 |
MDCK | 0.000210584 |
BBB | 0.453 |
PPB | 0.161116 |
VDSS | 0.341 |
FU | 0.62701 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.178 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.029 |
CL | 1.724 |
T12 | 0.457 |
hERG | 0.037 |
Ames | 0.105 |
ROA | 0.862 |
SkinSen | 0.018 |
Carcinogencity | 0.945 |
EI | 0.006 |
Respiratory | 0.828 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.758726 |