Chemoinformaics analysis of (1R,4R,9R,10R,12S)-5,5,9-TRIMETHYL-13-METHYLIDENETETRACYCLO[10.2.2.01,10.04,9]HEXADECANE
Molecular Weight | 272.476 | nRot | 0 |
Heavy Atom Molecular Weight | 240.22 | nRig | 21 |
Exact Molecular Weight | 272.25 | nRing | 5 |
Solubility: LogS | -3.381 | nHRing | 0 |
Solubility: LogP | 3.554 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
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 | 5 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
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 | 0.39 |
Synth | 4.915 |
Natural Product Likeliness | 1.568 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.787 |
MDCK | 0.0000141 |
BBB | 0.254 |
PPB | 0.963028 |
VDSS | 1.552 |
FU | 0.0291324 |
CYP1A2-inh | 0.449 |
CYP1A2-sub | 0.646 |
CYP2c19-inh | 0.478 |
CYP2c19-sub | 0.199 |
CYP2c9-inh | 0.819 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.635 |
CYP3a4-inh | 0.605 |
CYP3a4-sub | 0.355 |
CL | 7.34 |
T12 | 0.129 |
hERG | 0.004 |
Ames | 0.022 |
ROA | 0.854 |
SkinSen | 0.218 |
Carcinogencity | 0.953 |
EI | 0.028 |
Respiratory | 0.965 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.661656 |