Chemoinformaics analysis of Conyaegyptin
Molecular Weight | 586.81 | nRot | 14 |
Heavy Atom Molecular Weight | 532.378 | nRig | 20 |
Exact Molecular Weight | 586.387 | nRing | 3 |
Solubility: LogS | -5.044 | nHRing | 1 |
Solubility: LogP | 6.818 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 100.071 |
nHD | 3 | BPOL | 60.2492 |
QED | 0.14 |
Synth | 4.622 |
Natural Product Likeliness | 1.756 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.263 |
HIA | 0.005 |
CACO-2 | -4.731 |
MDCK | 0.0000395 |
BBB | 0.006 |
PPB | 0.987333 |
VDSS | 1.522 |
FU | 0.013116 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.194 |
CYP2c9-sub | 0.624 |
CYP2d6-inh | 0.408 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.371 |
CYP3a4-sub | 0.258 |
CL | 1.499 |
T12 | 0.084 |
hERG | 0.383 |
Ames | 0.009 |
ROA | 0.004 |
SkinSen | 0.951 |
Carcinogencity | 0.053 |
EI | 0.023 |
Respiratory | 0.168 |
NR-Aromatase | 0.844 |
Antiviral | No |
Prediction | 0.558525 |