Chemoinformaics analysis of Croweacin
Molecular Weight | 192.214 | nRot | 3 |
Heavy Atom Molecular Weight | 180.118 | nRig | 11 |
Exact Molecular Weight | 192.079 | nRing | 2 |
Solubility: LogS | -3.156 | nHRing | 1 |
Solubility: LogP | 2.671 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 28.7775 |
nHD | 0 | BPOL | 17.2465 |
QED | 0.687 |
Synth | 2.434 |
Natural Product Likeliness | 0.969 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.466 |
MDCK | 0.0000349 |
BBB | 0.464 |
PPB | 0.917402 |
VDSS | 1.051 |
FU | 0.0406959 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.611 |
CYP2c19-inh | 0.956 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.966 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.368 |
CL | 13.551 |
T12 | 0.51 |
hERG | 0.023 |
Ames | 0.062 |
ROA | 0.024 |
SkinSen | 0.849 |
Carcinogencity | 0.956 |
EI | 0.82 |
Respiratory | 0.297 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.690272 |