Chemoinformaics analysis of (1r,2r,7r,8r)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 4 |
Solubility: LogS | -6.204 | nHRing | 0 |
Solubility: LogP | 6.054 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.513 |
Synth | 5.2 |
Natural Product Likeliness | 3.117 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.029 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.521 |
MDCK | 0.0000121 |
BBB | 0.121 |
PPB | 0.954307 |
VDSS | 2.716 |
FU | 0.0443694 |
CYP1A2-inh | 0.561 |
CYP1A2-sub | 0.495 |
CYP2c19-inh | 0.581 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.461 |
CYP2c9-sub | 0.701 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.477 |
CYP3a4-sub | 0.304 |
CL | 8.817 |
T12 | 0.158 |
hERG | 0.023 |
Ames | 0.007 |
ROA | 0.137 |
SkinSen | 0.469 |
Carcinogencity | 0.061 |
EI | 0.974 |
Respiratory | 0.512 |
NR-Aromatase | 0.068 |
Antiviral | Yes |
Prediction | 0.913264 |