Chemoinformaics analysis of Cryptosin
Molecular Weight | 564.628 | nRot | 4 |
Heavy Atom Molecular Weight | 524.308 | nRig | 34 |
Exact Molecular Weight | 564.257 | nRing | 7 |
Solubility: LogS | -1.998 | nHRing | 3 |
Solubility: LogP | 0.346 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 83.9237 |
nHD | 5 | BPOL | 48.8083 |
QED | 0.224 |
Synth | 6.254 |
Natural Product Likeliness | 2.684 |
NR-PPAR-gamma | 0.906 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.709 |
HIA | 0.824 |
CACO-2 | -5.894 |
MDCK | 0.000107121 |
BBB | 0.506 |
PPB | 0.528699 |
VDSS | 0.62 |
FU | 0.454862 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.534 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.295 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.122 |
CL | 9.053 |
T12 | 0.079 |
hERG | 0.268 |
Ames | 0.095 |
ROA | 0.998 |
SkinSen | 0.243 |
Carcinogencity | 0.176 |
EI | 0.005 |
Respiratory | 0.979 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.810136 |