Chemoinformaics analysis of 5,5,9,14-TETRAMETHYLTETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENE
Molecular Weight | 272.476 | nRot | 0 |
Heavy Atom Molecular Weight | 240.22 | nRig | 25 |
Exact Molecular Weight | 272.25 | nRing | 4 |
Solubility: LogS | -1.11 | nHRing | 0 |
Solubility: LogP | -0.396 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.059 |
Synth | 5.737 |
Natural Product Likeliness | 2.959 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.981 |
HIA | 0.993 |
CACO-2 | -6.233 |
MDCK | 0.000162045 |
BBB | 0.215 |
PPB | 0.338348 |
VDSS | 0.266 |
FU | 0.351817 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.063 |
CL | 1.29 |
T12 | 0.236 |
hERG | 0.033 |
Ames | 0.053 |
ROA | 0.854 |
SkinSen | 0.019 |
Carcinogencity | 0.865 |
EI | 0.005 |
Respiratory | 0.056 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.652123 |