Chemoinformaics analysis of METHYL (1R,9R,11S,14Z,15R,17S,19R)-14-ETHYLIDENE-18-OXA-2,12-DIAZAHEXACYCLO[9.6.1.19,15.01,9.03,8.012,17]NONADECA-3,5,7-TRIENE-19-CARBOXYLATE
Molecular Weight | 338.407 | nRot | 1 |
Heavy Atom Molecular Weight | 316.231 | nRig | 15 |
Exact Molecular Weight | 338.163 | nRing | 6 |
Solubility: LogS | -3.655 | nHRing | 4 |
Solubility: LogP | 1.875 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 52.6754 |
nHD | 1 | BPOL | 28.6906 |
QED | 0.839 |
Synth | 3.688 |
Natural Product Likeliness | 1.098 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.356 |
HIA | 0.038 |
CACO-2 | -4.656 |
MDCK | 0.0000616 |
BBB | 0.992 |
PPB | 0.487581 |
VDSS | 0.907 |
FU | 0.552846 |
CYP1A2-inh | 0.449 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.221 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.238 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.487 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.266 |
CL | 8.499 |
T12 | 0.611 |
hERG | 0.024 |
Ames | 0.629 |
ROA | 0.88 |
SkinSen | 0.747 |
Carcinogencity | 0.532 |
EI | 0.017 |
Respiratory | 0.25 |
NR-Aromatase | 0.296 |
Antiviral | No |
Prediction | 0.581293 |