Chemoinformaics analysis of 3-epicaryoptin
Molecular Weight | 492.565 | nRot | 5 |
Heavy Atom Molecular Weight | 456.277 | nRig | 26 |
Exact Molecular Weight | 492.236 | nRing | 5 |
Solubility: LogS | -4.363 | nHRing | 3 |
Solubility: LogP | 2.356 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 74.6425 |
nHD | 0 | BPOL | 49.1355 |
QED | 0.325 |
Synth | 5.848 |
Natural Product Likeliness | 3.138 |
NR-PPAR-gamma | 0.194 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.922 |
Pgp-sub | 0.01 |
HIA | 0.005 |
CACO-2 | -5.053 |
MDCK | 0.000057 |
BBB | 0.54 |
PPB | 0.399088 |
VDSS | 1.595 |
FU | 0.328537 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.643 |
CYP3a4-sub | 0.487 |
CL | 3.406 |
T12 | 0.42 |
hERG | 0.596 |
Ames | 0.95 |
ROA | 0.086 |
SkinSen | 0.771 |
Carcinogencity | 0.909 |
EI | 0.041 |
Respiratory | 0.946 |
NR-Aromatase | 0.255 |
Antiviral | Yes |
Prediction | 0.775385 |